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

C20H22ClN9O10P2 — CID 138751048

IUPAC9-[(1S,10S)-17-(6-amino-2-chloropurin-9-yl)-3,12-dihydroxy-12-oxo-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
SMILESNc1nc(Cl)nc2c1ncn2C1C[C@@H]2OP(O)OCC3OC(n4cnc5c(=O)[nH]cnc54)C[C@@H]3OP(=O)(O)OCC2O1
InChIInChI=1S/C20H22ClN9O10P2/c21-20-27-16(22)14-18(28-20)30(6-25-14)12-1-8-11(38-12)4-36-42(33,34)40-9-2-13(37-10(9)3-35-41(32)39-8)29-7-26-15-17(29)23-5-24-19(15)31/h5-13,32H,1-4H2,(H,33,34)(H2,22,27,28)(H,23,24,31)/t8-,9-,10?,11?,12?,13?,41?/m0/s1
InChIKeyRZENNBVJFTZZBO-CPUGHMKASA-N
MW645.85 g/mol
LogP0.91
Rot. Bonds2

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

9-[(1S,10S)-17-(6-amino-2-chloropurin-9-yl)-3,12-dihydroxy-12-oxo-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one (PubChem CID 138751048) has the molecular formula C20H22ClN9O10P2 and a molecular weight of 645.85 g/mol. Its IUPAC name is 9-[(1S,10S)-17-(6-amino-2-chloropurin-9-yl)-3,12-dihydroxy-12-oxo-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one.

Molecular Properties

Compound Name9-[(1S,10S)-17-(6-amino-2-chloropurin-9-yl)-3,12-dihydroxy-12-oxo-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
PubChem CID138751048
Molecular FormulaC20H22ClN9O10P2
Molecular Weight645.85 g/mol
Exact Mass645.07
IUPAC Name9-[(1S,10S)-17-(6-amino-2-chloropurin-9-yl)-3,12-dihydroxy-12-oxo-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
SMILESNc1nc(Cl)nc2c1ncn2C1C[C@@H]2OP(O)OCC3OC(n4cnc5c(=O)[nH]cnc54)C[C@@H]3OP(=O)(O)OCC2O1
InChIInChI=1S/C20H22ClN9O10P2/c21-20-27-16(22)14-18(28-20)30(6-25-14)12-1-8-11(38-12)4-36-42(33,34)40-9-2-13(37-10(9)3-35-41(32)39-8)29-7-26-15-17(29)23-5-24-19(15)31/h5-13,32H,1-4H2,(H,33,34)(H2,22,27,28)(H,23,24,31)/t8-,9-,10?,11?,12?,13?,41?/m0/s1
InChIKeyRZENNBVJFTZZBO-CPUGHMKASA-N
XLogP0.91
TPSA246.10 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.85
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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

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Related Compounds

9-[(1S,6S,10S,15R)-3,12-dihydroxy-3,12-dioxo-17-(6-oxo-1H-purin-9-yl)-2,4,7,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 137292819
2-amino-9-[(1R,6S,8R,10R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 135961756
9-[(6R,8R,10R,15R,17R)-17-(6-amino-2-chloropurin-9-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-chloropurin-6-amine
CID 170925934
9-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 148776797
2-amino-9-[(6R,8R,15R,17R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one
CID 174009304
9-[(1R,9R,10R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one;9-[(1R,9R,10R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one;9-[(1S,9R,10R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 158831247
2-amino-9-[(4S,6R,8S,13R,14R)-11-hydroxy-11-oxo-6-(6-oxo-1H-purin-9-yl)-7,10,12,15-tetraoxa-11λ5-phosphatricyclo[11.2.1.04,8]hexadecan-14-yl]-1H-purin-6-one
CID 137149449
2-amino-9-[(5R,7R)-12,17-dihydroxy-12-oxo-7-(6-oxo-1H-purin-9-yl)-2,4,8,11,13,16-hexaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one
CID 137149351
2-amino-9-[(6R,8R,15R,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 136602236
9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one
CID 158102053
9-[(10S)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-7,8-dihydro-1H-purin-6-one
CID 138751047
9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-(2,3,4,5-13C4)furano[3,2-d](4,5,6-13C3)[1,3,2]dioxaphosphinin-6-yl]-1H-purin-6-one
CID 171381580

Frequently Asked Questions

What is the IUPAC name of 9-[(1S,10S)-17-(6-amino-2-chloropurin-9-yl)-3,12-dihydroxy-12-oxo-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?
The IUPAC name of 9-[(1S,10S)-17-(6-amino-2-chloropurin-9-yl)-3,12-dihydroxy-12-oxo-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one (CID 138751048) is 9-[(1S,10S)-17-(6-amino-2-chloropurin-9-yl)-3,12-dihydroxy-12-oxo-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one.
What is the SMILES notation for 9-[(1S,10S)-17-(6-amino-2-chloropurin-9-yl)-3,12-dihydroxy-12-oxo-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?
The canonical SMILES for 9-[(1S,10S)-17-(6-amino-2-chloropurin-9-yl)-3,12-dihydroxy-12-oxo-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one is Nc1nc(Cl)nc2c1ncn2C1C[C@@H]2OP(O)OCC3OC(n4cnc5c(=O)[nH]cnc54)C[C@@H]3OP(=O)(O)OCC2O1.
What is the InChIKey of 9-[(1S,10S)-17-(6-amino-2-chloropurin-9-yl)-3,12-dihydroxy-12-oxo-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?
The InChIKey is RZENNBVJFTZZBO-CPUGHMKASA-N. The full InChI is InChI=1S/C20H22ClN9O10P2/c21-20-27-16(22)14-18(28-20)30(6-25-14)12-1-8-11(38-12)4-36-42(33,34)40-9-2-13(37-10(9)3-35-41(32)39-8)29-7-26-15-17(29)23-5-24-19(15)31/h5-13,32H,1-4H2,(H,33,34)(H2,22,27,28)(H,23,24,31)/t8-,9-,10?,11?,12?,13?,41?/m0/s1.
What are the key properties of 9-[(1S,10S)-17-(6-amino-2-chloropurin-9-yl)-3,12-dihydroxy-12-oxo-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?
9-[(1S,10S)-17-(6-amino-2-chloropurin-9-yl)-3,12-dihydroxy-12-oxo-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one has a molecular weight of 645.85 g/mol, XLogP of 0.91, 2 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1S,10S)-17-(6-amino-2-chloropurin-9-yl)-3,12-dihydroxy-12-oxo-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one is sourced from PubChem (CID 138751048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).