1-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione — IUPAC name, SMILES, InChIKey & properties

Name: 1-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 1-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 174143715) has the molecular formula C47H68N11O29P5S5 and a molecular weight of 1566.31 g/mol. Its IUPAC name is 1-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name	1-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID	174143715
Molecular Formula	C47H68N11O29P5S5
Molecular Weight	1566.31 g/mol
Exact Mass	1565.15
IUPAC Name	1-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILES	COC1[C@@H](OP(=O)(S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C(OC)[C@H]2OP(O)(=S)OCCO)[C@@H](COP(O)(=S)O[C@@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(O)(=S)O[C@@H]2C[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(O)(=S)OC(C)C)O[C@H]1n1cc(C)c(=O)[nH]c1=O
InChI	InChI=1S/C47H68N11O29P5S5/c1-20(2)83-89(68,94)75-15-27-25(11-31(80-27)58-19-49-32-37(58)50-44(48)51-41(32)63)85-90(69,95)76-16-26-24(10-30(79-26)55-12-21(3)38(60)52-45(55)64)84-91(70,96)77-17-28-34(36(73-7)43(81-28)57-14-23(5)40(62)54-47(57)66)87-92(71,97)78-18-29-33(86-88(67,93)74-9-8-59)35(72-6)42(82-29)56-13-22(4)39(61)53-46(56)65/h12-14,19-20,24-31,33-36,42-43,59H,8-11,15-18H2,1-7H3,(H,67,93)(H,68,94)(H,69,95)(H,70,96)(H,71,97)(H,52,60,64)(H,53,61,65)(H,54,62,66)(H3,48,50,51,63)/t24-,25-,26-,27-,28-,29-,30-,31-,33+,34+,35?,36?,42-,43-,88?,89?,90?,91?,92?/m1/s1
InChIKey	KUEHDDRTXBVDDL-FSIHRJDLSA-N
XLogP	-0.38
TPSA	520.07 Å²
H-Bond Donors	11
H-Bond Acceptors	36
Rotatable Bonds	31
Heavy Atoms	97
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1566.31
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Analyze 1-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione 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 1-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 174143715) is 1-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is COC1[C@@H](OP(=O)(S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C(OC)[C@H]2OP(O)(=S)OCCO)[C@@H](COP(O)(=S)O[C@@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(O)(=S)O[C@@H]2C[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(O)(=S)OC(C)C)O[C@H]1n1cc(C)c(=O)[nH]c1=O.

What is the InChIKey of 1-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is KUEHDDRTXBVDDL-FSIHRJDLSA-N. The full InChI is InChI=1S/C47H68N11O29P5S5/c1-20(2)83-89(68,94)75-15-27-25(11-31(80-27)58-19-49-32-37(58)50-44(48)51-41(32)63)85-90(69,95)76-16-26-24(10-30(79-26)55-12-21(3)38(60)52-45(55)64)84-91(70,96)77-17-28-34(36(73-7)43(81-28)57-14-23(5)40(62)54-47(57)66)87-92(71,97)78-18-29-33(86-88(67,93)74-9-8-59)35(72-6)42(82-29)56-13-22(4)39(61)53-46(56)65/h12-14,19-20,24-31,33-36,42-43,59H,8-11,15-18H2,1-7H3,(H,67,93)(H,68,94)(H,69,95)(H,70,96)(H,71,97)(H,52,60,64)(H,53,61,65)(H,54,62,66)(H3,48,50,51,63)/t24-,25-,26-,27-,28-,29-,30-,31-,33+,34+,35?,36?,42-,43-,88?,89?,90?,91?,92?/m1/s1.

What are the key properties of 1-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

Where does this data come from?

All data for 1-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 174143715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).