[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)-2-propyloxolan-3-yl] hydrogen phosphate — IUPAC name, SMILES, InChIKey & properties

Name: [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)-2-propyloxolan-3-yl] hydrogen phosphate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)-2-propyloxolan-3-yl] hydrogen phosphate

[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)-2-propyloxolan-3-yl] hydrogen phosphate (PubChem CID 158289193) has the molecular formula C55H82N15O25P3S2 and a molecular weight of 1510.40 g/mol. Its IUPAC name is [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)-2-propyloxolan-3-yl] hydrogen phosphate.

Molecular Properties

Compound Name	[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)-2-propyloxolan-3-yl] hydrogen phosphate
PubChem CID	158289193
Molecular Formula	C55H82N15O25P3S2
Molecular Weight	1510.40 g/mol
Exact Mass	1509.43
IUPAC Name	[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)-2-propyloxolan-3-yl] hydrogen phosphate
SMILES	CCC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)[C@@H](OCCOC)C1OP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)[C@@H](OCCOC)C1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@@H](OCCOC)C1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](OCCOC)C1O
InChI	InChI=1S/C55H82N15O25P3S2/c1-8-9-31-38(42(83-17-13-79-5)51(89-31)67-20-28(2)45(57)65-54(67)72)93-96(74,75)86-23-33-39(43(84-18-14-80-6)52(91-33)68-21-29(3)46(58)66-55(68)73)94-98(77,100)88-24-34-40(44(85-19-15-81-7)53(92-34)69-26-63-35-30(56)10-11-60-48(35)69)95-97(76,99)87-22-32-37(71)41(82-16-12-78-4)50(90-32)70-27-64-36-47(59)61-25-62-49(36)70/h10-11,20-21,25-27,31-34,37-44,50-53,71H,8-9,12-19,22-24H2,1-7H3,(H2,56,60)(H,74,75)(H,76,99)(H,77,100)(H2,57,65,72)(H2,58,66,73)(H2,59,61,62)/t31-,32-,33-,34-,37?,38?,39?,40?,41+,42+,43+,44+,50-,51-,52-,53-,97?,98?/m1/s1
InChIKey	YBEXWXJUUSSPJC-RHJXNOFASA-N
XLogP	0.35
TPSA	512.30 Å²
H-Bond Donors	8
H-Bond Acceptors	39
Rotatable Bonds	37
Heavy Atoms	100
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1510.40
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Analyze [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)-2-propyloxolan-3-yl] hydrogen phosphate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)-2-propyloxolan-3-yl] hydrogen phosphate?

The IUPAC name of [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)-2-propyloxolan-3-yl] hydrogen phosphate (CID 158289193) is [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)-2-propyloxolan-3-yl] hydrogen phosphate.

What is the SMILES notation for [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)-2-propyloxolan-3-yl] hydrogen phosphate?

The canonical SMILES for [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)-2-propyloxolan-3-yl] hydrogen phosphate is CCC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)[C@@H](OCCOC)C1OP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)[C@@H](OCCOC)C1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@@H](OCCOC)C1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](OCCOC)C1O.

What is the InChIKey of [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)-2-propyloxolan-3-yl] hydrogen phosphate?

The InChIKey is YBEXWXJUUSSPJC-RHJXNOFASA-N. The full InChI is InChI=1S/C55H82N15O25P3S2/c1-8-9-31-38(42(83-17-13-79-5)51(89-31)67-20-28(2)45(57)65-54(67)72)93-96(74,75)86-23-33-39(43(84-18-14-80-6)52(91-33)68-21-29(3)46(58)66-55(68)73)94-98(77,100)88-24-34-40(44(85-19-15-81-7)53(92-34)69-26-63-35-30(56)10-11-60-48(35)69)95-97(76,99)87-22-32-37(71)41(82-16-12-78-4)50(90-32)70-27-64-36-47(59)61-25-62-49(36)70/h10-11,20-21,25-27,31-34,37-44,50-53,71H,8-9,12-19,22-24H2,1-7H3,(H2,56,60)(H,74,75)(H,76,99)(H,77,100)(H2,57,65,72)(H2,58,66,73)(H2,59,61,62)/t31-,32-,33-,34-,37?,38?,39?,40?,41+,42+,43+,44+,50-,51-,52-,53-,97?,98?/m1/s1.

What are the key properties of [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)-2-propyloxolan-3-yl] hydrogen phosphate?

Where does this data come from?

All data for [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)-2-propyloxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 158289193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).