2-amino-9-[(1R,6R,8R,9S,15R,17R)-17-(2-amino-6-oxo-8-phenyl-1H-purin-9-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-8-phenyl-1H-purin-6-one

C32H30N10O14P2-2 — CID 140575887

IUPAC2-amino-9-[(1R,6R,8R,9S,15R,17R)-17-(2-amino-6-oxo-8-phenyl-1H-purin-9-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-8-phenyl-1H-purin-6-one
SMILESNc1nc2c(nc(-c3ccccc3)n2[C@@H]2O[C@@H]3COP(=O)([O-])OC4[C@@H](COP(=O)([O-])O[C@@H]3C2O)O[C@@H](n2c(-c3ccccc3)nc3c(=O)[nH]c(N)nc32)[C@H]4O)c(=O)[nH]1
InChIInChI=1S/C32H32N10O14P2/c33-31-37-25-17(27(45)39-31)35-23(13-7-3-1-4-8-13)41(25)29-19(43)21-15(53-29)11-51-58(49,50)56-22-16(12-52-57(47,48)55-21)54-30(20(22)44)42-24(14-9-5-2-6-10-14)36-18-26(42)38-32(34)40-28(18)46/h1-10,15-16,19-22,29-30,43-44H,11-12H2,(H,47,48)(H,49,50)(H3,33,37,39,45)(H3,34,38,40,46)/p-2/t15-,16-,19+,20?,21?,22+,29-,30-/m1/s1
InChIKeyASZULKJWCQNPML-LWZNBBEUSA-L
MW840.60 g/mol
LogP-0.98
Rot. Bonds4

About 2-amino-9-[(1R,6R,8R,9S,15R,17R)-17-(2-amino-6-oxo-8-phenyl-1H-purin-9-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-8-phenyl-1H-purin-6-one

2-amino-9-[(1R,6R,8R,9S,15R,17R)-17-(2-amino-6-oxo-8-phenyl-1H-purin-9-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-8-phenyl-1H-purin-6-one (PubChem CID 140575887) has the molecular formula C32H30N10O14P2-2 and a molecular weight of 840.60 g/mol. Its IUPAC name is 2-amino-9-[(1R,6R,8R,9S,15R,17R)-17-(2-amino-6-oxo-8-phenyl-1H-purin-9-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-8-phenyl-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(1R,6R,8R,9S,15R,17R)-17-(2-amino-6-oxo-8-phenyl-1H-purin-9-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-8-phenyl-1H-purin-6-one
PubChem CID140575887
Molecular FormulaC32H30N10O14P2-2
Molecular Weight840.60 g/mol
Exact Mass840.14
IUPAC Name2-amino-9-[(1R,6R,8R,9S,15R,17R)-17-(2-amino-6-oxo-8-phenyl-1H-purin-9-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-8-phenyl-1H-purin-6-one
SMILESNc1nc2c(nc(-c3ccccc3)n2[C@@H]2O[C@@H]3COP(=O)([O-])OC4[C@@H](COP(=O)([O-])O[C@@H]3C2O)O[C@@H](n2c(-c3ccccc3)nc3c(=O)[nH]c(N)nc32)[C@H]4O)c(=O)[nH]1
InChIInChI=1S/C32H32N10O14P2/c33-31-37-25-17(27(45)39-31)35-23(13-7-3-1-4-8-13)41(25)29-19(43)21-15(53-29)11-51-58(49,50)56-22-16(12-52-57(47,48)55-21)54-30(20(22)44)42-24(14-9-5-2-6-10-14)36-18-26(42)38-32(34)40-28(18)46/h1-10,15-16,19-22,29-30,43-44H,11-12H2,(H,47,48)(H,49,50)(H3,33,37,39,45)(H3,34,38,40,46)/p-2/t15-,16-,19+,20?,21?,22+,29-,30-/m1/s1
InChIKeyASZULKJWCQNPML-LWZNBBEUSA-L
XLogP-0.98
TPSA355.28 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.60
LogP ≤ 5-0.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 2-amino-9-[(1R,6R,8R,9S,15R,17R)-17-(2-amino-6-oxo-8-phenyl-1H-purin-9-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-8-phenyl-1H-purin-6-one with MolForge

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Launch Full Analysis

Related Compounds

9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-phenyl-1H-purin-6-one
CID 157421489
2-amino-9-[(1R,6R,8R,9S,15R,17R)-17-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-8-bromo-1H-purin-6-one
CID 140575883
sodium 2-amino-8-bromo-9-[(6R,7S)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1H-purin-6-one
CID 135665277
9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(furan-2-yl)-1H-purin-6-one
CID 161284402
N-[2-[[9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanyl]ethyl]benzamide;hydron
CID 161398776
[4-[[9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanyl]phenyl]boronic acid
CID 162469677
9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-[(4-methoxyphenyl)methylsulfanyl]-1H-purin-6-one
CID 162469660
[3-[[9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanylmethyl]phenyl]boronic acid
CID 162469735
9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-[2-(1-benzyltriazol-4-yl)ethylsulfanyl]-1H-purin-6-one;hydron
CID 159893123
9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(2-azidoethylsulfanyl)-1H-purin-6-one
CID 162469668
9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-N-hydroxy-6-oxo-1H-purin-8-amine oxide
CID 163145911
9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-[4-(2-ethoxyethylsulfanyl)phenyl]sulfanyl-1H-purin-6-one
CID 162469764

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1R,6R,8R,9S,15R,17R)-17-(2-amino-6-oxo-8-phenyl-1H-purin-9-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-8-phenyl-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(1R,6R,8R,9S,15R,17R)-17-(2-amino-6-oxo-8-phenyl-1H-purin-9-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-8-phenyl-1H-purin-6-one (CID 140575887) is 2-amino-9-[(1R,6R,8R,9S,15R,17R)-17-(2-amino-6-oxo-8-phenyl-1H-purin-9-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-8-phenyl-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(1R,6R,8R,9S,15R,17R)-17-(2-amino-6-oxo-8-phenyl-1H-purin-9-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-8-phenyl-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(1R,6R,8R,9S,15R,17R)-17-(2-amino-6-oxo-8-phenyl-1H-purin-9-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-8-phenyl-1H-purin-6-one is Nc1nc2c(nc(-c3ccccc3)n2[C@@H]2O[C@@H]3COP(=O)([O-])OC4[C@@H](COP(=O)([O-])O[C@@H]3C2O)O[C@@H](n2c(-c3ccccc3)nc3c(=O)[nH]c(N)nc32)[C@H]4O)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(1R,6R,8R,9S,15R,17R)-17-(2-amino-6-oxo-8-phenyl-1H-purin-9-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-8-phenyl-1H-purin-6-one?
The InChIKey is ASZULKJWCQNPML-LWZNBBEUSA-L. The full InChI is InChI=1S/C32H32N10O14P2/c33-31-37-25-17(27(45)39-31)35-23(13-7-3-1-4-8-13)41(25)29-19(43)21-15(53-29)11-51-58(49,50)56-22-16(12-52-57(47,48)55-21)54-30(20(22)44)42-24(14-9-5-2-6-10-14)36-18-26(42)38-32(34)40-28(18)46/h1-10,15-16,19-22,29-30,43-44H,11-12H2,(H,47,48)(H,49,50)(H3,33,37,39,45)(H3,34,38,40,46)/p-2/t15-,16-,19+,20?,21?,22+,29-,30-/m1/s1.
What are the key properties of 2-amino-9-[(1R,6R,8R,9S,15R,17R)-17-(2-amino-6-oxo-8-phenyl-1H-purin-9-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-8-phenyl-1H-purin-6-one?
2-amino-9-[(1R,6R,8R,9S,15R,17R)-17-(2-amino-6-oxo-8-phenyl-1H-purin-9-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-8-phenyl-1H-purin-6-one has a molecular weight of 840.60 g/mol, XLogP of -0.98, 4 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(1R,6R,8R,9S,15R,17R)-17-(2-amino-6-oxo-8-phenyl-1H-purin-9-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-8-phenyl-1H-purin-6-one is sourced from PubChem (CID 140575887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).