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

C20H20Br2N10O14P2-2 — CID 140575883

IUPAC2-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
SMILESNc1nc2c(nc(Br)n2[C@@H]2O[C@@H]3COP(=O)([O-])OC4[C@@H](COP(=O)([O-])O[C@@H]3C2O)O[C@@H](n2c(Br)nc3c(=O)[nH]c(N)nc32)[C@H]4O)c(=O)[nH]1
InChIInChI=1S/C20H22Br2N10O14P2/c21-17-25-5-11(27-19(23)29-13(5)35)31(17)15-7(33)9-3(43-15)1-41-47(37,38)46-10-4(2-42-48(39,40)45-9)44-16(8(10)34)32-12-6(26-18(32)22)14(36)30-20(24)28-12/h3-4,7-10,15-16,33-34H,1-2H2,(H,37,38)(H,39,40)(H3,23,27,29,35)(H3,24,28,30,36)/p-2/t3-,4-,7+,8?,9?,10+,15-,16-/m1/s1
InChIKeyUWFWFENMZNTORY-XHDILJQQSA-L
MW846.19 g/mol
LogP-2.79
Rot. Bonds2

About 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

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 (PubChem CID 140575883) has the molecular formula C20H20Br2N10O14P2-2 and a molecular weight of 846.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID140575883
Molecular FormulaC20H20Br2N10O14P2-2
Molecular Weight846.19 g/mol
Exact Mass843.90
IUPAC Name2-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
SMILESNc1nc2c(nc(Br)n2[C@@H]2O[C@@H]3COP(=O)([O-])OC4[C@@H](COP(=O)([O-])O[C@@H]3C2O)O[C@@H](n2c(Br)nc3c(=O)[nH]c(N)nc32)[C@H]4O)c(=O)[nH]1
InChIInChI=1S/C20H22Br2N10O14P2/c21-17-25-5-11(27-19(23)29-13(5)35)31(17)15-7(33)9-3(43-15)1-41-47(37,38)46-10-4(2-42-48(39,40)45-9)44-16(8(10)34)32-12-6(26-18(32)22)14(36)30-20(24)28-12/h3-4,7-10,15-16,33-34H,1-2H2,(H,37,38)(H,39,40)(H3,23,27,29,35)(H3,24,28,30,36)/p-2/t3-,4-,7+,8?,9?,10+,15-,16-/m1/s1
InChIKeyUWFWFENMZNTORY-XHDILJQQSA-L
XLogP-2.79
TPSA355.28 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.19
LogP ≤ 5-2.79
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-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 with MolForge

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Related Compounds

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
8-bromo Cyclic GMP (sodium salt)
CID 137198964
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
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
[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
2-amino-8-bromo-9-(2,2,7-trihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl)-1H-purin-6-one
CID 135757714
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
sodium (4aS,7S,7aR)-6-(6-amino-8-bromopurin-9-yl)-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 46864240
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-methoxyphenyl)methylsulfanyl]-1H-purin-6-one
CID 162469660
3-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-(4-aminophenyl)-2-bromo-5H-imidazo[1,2-a]purin-9-one;hydron
CID 158428488
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-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1nc2c(nc(Br)n2[C@@H]2O[C@@H]3COP(=O)([O-])OC4[C@@H](COP(=O)([O-])O[C@@H]3C2O)O[C@@H](n2c(Br)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-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?
The InChIKey is UWFWFENMZNTORY-XHDILJQQSA-L. The full InChI is InChI=1S/C20H22Br2N10O14P2/c21-17-25-5-11(27-19(23)29-13(5)35)31(17)15-7(33)9-3(43-15)1-41-47(37,38)46-10-4(2-42-48(39,40)45-9)44-16(8(10)34)32-12-6(26-18(32)22)14(36)30-20(24)28-12/h3-4,7-10,15-16,33-34H,1-2H2,(H,37,38)(H,39,40)(H3,23,27,29,35)(H3,24,28,30,36)/p-2/t3-,4-,7+,8?,9?,10+,15-,16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 846.19 g/mol, XLogP of -2.79, 2 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-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 is sourced from PubChem (CID 140575883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).