[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate — IUPAC name, SMILES, InChIKey & properties

Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate

[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate (PubChem CID 164768188) has the molecular formula C76H110N23O39P5S3 and a molecular weight of 2220.91 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name	[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate
PubChem CID	164768188
Molecular Formula	C76H110N23O39P5S3
Molecular Weight	2220.91 g/mol
Exact Mass	2219.52
IUPAC Name	[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate
SMILES	CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)C(OCCOC)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(OCCOC)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C(OCCOC)[C@H]1OP(=O)(S)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(OCCOC)[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)C(OCCOC)[C@H]1O
InChI	InChI=1S/C76H110N23O39P5S3/c1-10-38-39(21-45(128-38)97-32-88-48-65(97)91-73(81)92-67(48)102)134-141(110,144)126-28-43-51(55(119-17-12-114-6)69(131-43)95-23-36(3)60(78)90-75(95)104)136-139(106,107)123-26-41-50(56(120-18-13-115-7)71(132-41)98-33-86-46-61(79)82-30-84-63(46)98)135-140(108,109)124-27-42-52(57(121-19-14-116-8)70(130-42)96-24-37(4)66(101)93-76(96)105)137-143(112,146)127-29-44-53(58(122-20-15-117-9)72(133-44)99-34-87-47-62(80)83-31-85-64(47)99)138-142(111,145)125-25-40-49(100)54(118-16-11-113-5)68(129-40)94-22-35(2)59(77)89-74(94)103/h22-24,30-34,38-45,49-58,68-72,100H,10-21,25-29H2,1-9H3,(H,106,107)(H,108,109)(H,110,144)(H,111,145)(H,112,146)(H2,77,89,103)(H2,78,90,104)(H2,79,82,84)(H2,80,83,85)(H,93,101,105)(H3,81,91,92,102)/t38-,39-,40-,41-,42-,43-,44-,45-,49+,50+,51+,52+,53+,54?,55?,56?,57?,58?,68-,69-,70-,71-,72-,141?,142?,143?/m1/s1
InChIKey	WVDKVBBPRXANNH-ZKMVZZGCSA-N
XLogP	-0.92
TPSA	797.85 Å²
H-Bond Donors	13
H-Bond Acceptors	58
Rotatable Bonds	52
Heavy Atoms	146
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2220.91
LogP ≤ 5	-0.92
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	58

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate (CID 164768188) is [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate is CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)C(OCCOC)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(OCCOC)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C(OCCOC)[C@H]1OP(=O)(S)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(OCCOC)[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)C(OCCOC)[C@H]1O.

What is the InChIKey of [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is WVDKVBBPRXANNH-ZKMVZZGCSA-N. The full InChI is InChI=1S/C76H110N23O39P5S3/c1-10-38-39(21-45(128-38)97-32-88-48-65(97)91-73(81)92-67(48)102)134-141(110,144)126-28-43-51(55(119-17-12-114-6)69(131-43)95-23-36(3)60(78)90-75(95)104)136-139(106,107)123-26-41-50(56(120-18-13-115-7)71(132-41)98-33-86-46-61(79)82-30-84-63(46)98)135-140(108,109)124-27-42-52(57(121-19-14-116-8)70(130-42)96-24-37(4)66(101)93-76(96)105)137-143(112,146)127-29-44-53(58(122-20-15-117-9)72(133-44)99-34-87-47-62(80)83-31-85-64(47)99)138-142(111,145)125-25-40-49(100)54(118-16-11-113-5)68(129-40)94-22-35(2)59(77)89-74(94)103/h22-24,30-34,38-45,49-58,68-72,100H,10-21,25-29H2,1-9H3,(H,106,107)(H,108,109)(H,110,144)(H,111,145)(H,112,146)(H2,77,89,103)(H2,78,90,104)(H2,79,82,84)(H2,80,83,85)(H,93,101,105)(H3,81,91,92,102)/t38-,39-,40-,41-,42-,43-,44-,45-,49+,50+,51+,52+,53+,54?,55?,56?,57?,58?,68-,69-,70-,71-,72-,141?,142?,143?/m1/s1.

What are the key properties of [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate?

Where does this data come from?

All data for [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 164768188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).