9-[(1R,6R,8R,9R,10S,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-purin-6-one

C20H23N9O12P2 — CID 166177498

IUPAC9-[(1R,6R,8R,9R,10S,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-purin-6-one
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3C[C@@H](COP(=O)(O)O[C@H]2[C@H]1O)O[C@H]3N1C=NC2C(=O)N=CN=C21
InChIInChI=1S/C20H23N9O12P2/c21-15-11-16(23-4-22-15)29(6-26-11)20-13(30)14-10(39-20)3-37-42(32,33)40-9-1-8(2-36-43(34,35)41-14)38-19(9)28-7-27-12-17(28)24-5-25-18(12)31/h4-10,12-14,19-20,30H,1-3H2,(H,32,33)(H,34,35)(H2,21,22,23)/t8-,9+,10+,12?,13+,14+,19+,20+/m0/s1
InChIKeyUSCALQANSZXCIX-WBBCAWBPSA-N
MW643.40 g/mol
LogP-1.52
Rot. Bonds2

About 9-[(1R,6R,8R,9R,10S,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-purin-6-one

9-[(1R,6R,8R,9R,10S,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-purin-6-one (PubChem CID 166177498) has the molecular formula C20H23N9O12P2 and a molecular weight of 643.40 g/mol. Its IUPAC name is 9-[(1R,6R,8R,9R,10S,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-purin-6-one.

Molecular Properties

Compound Name9-[(1R,6R,8R,9R,10S,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-purin-6-one
PubChem CID166177498
Molecular FormulaC20H23N9O12P2
Molecular Weight643.40 g/mol
Exact Mass643.09
IUPAC Name9-[(1R,6R,8R,9R,10S,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-purin-6-one
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3C[C@@H](COP(=O)(O)O[C@H]2[C@H]1O)O[C@H]3N1C=NC2C(=O)N=CN=C21
InChIInChI=1S/C20H23N9O12P2/c21-15-11-16(23-4-22-15)29(6-26-11)20-13(30)14-10(39-20)3-37-42(32,33)40-9-1-8(2-36-43(34,35)41-14)38-19(9)28-7-27-12-17(28)24-5-25-18(12)31/h4-10,12-14,19-20,30H,1-3H2,(H,32,33)(H,34,35)(H2,21,22,23)/t8-,9+,10+,12?,13+,14+,19+,20+/m0/s1
InChIKeyUSCALQANSZXCIX-WBBCAWBPSA-N
XLogP-1.52
TPSA277.22 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.40
LogP ≤ 5-1.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 9-[(1R,6R,8R,9R,10S,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-purin-6-one with MolForge

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Related Compounds

9-[(1R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-purin-6-one
CID 166177508
(4aS,6R,7aR)-6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 59909322
calcium;(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;hydride;phosphane
CID 173089235
9-[(1S,6R,8R,9S,15S,17R)-8-(6-aminopurin-9-yl)-9-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]-2-imino-5H-purin-6-one
CID 166177474
(1S,6R,8R,9R,10S,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3,12-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol
CID 163847690
9-[(1S,5R,6S,7R,9R,14S,15R,17R)-7-(6-aminopurin-9-yl)-6-fluoro-12,17-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,8,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-5H-purin-6-one
CID 156907655
(1R,6S,8S,9S,10R,15S,17S,18S)-8,17-bis(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-9-ol
CID 157196811
2-amino-9-[(6R,8R,9S,15R,17R,18S)-17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-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 136969326
2-amino-9-[17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-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 138107821
(1S,8R,9R,10S,17R)-8,17-bis(6-aminopurin-9-yl)-12-hydroxy-3-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-ol
CID 155062808
1-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione
CID 138388140
9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one
CID 162671250

Frequently Asked Questions

What is the IUPAC name of 9-[(1R,6R,8R,9R,10S,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-purin-6-one?
The IUPAC name of 9-[(1R,6R,8R,9R,10S,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-purin-6-one (CID 166177498) is 9-[(1R,6R,8R,9R,10S,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-purin-6-one.
What is the SMILES notation for 9-[(1R,6R,8R,9R,10S,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-purin-6-one?
The canonical SMILES for 9-[(1R,6R,8R,9R,10S,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-purin-6-one is Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3C[C@@H](COP(=O)(O)O[C@H]2[C@H]1O)O[C@H]3N1C=NC2C(=O)N=CN=C21.
What is the InChIKey of 9-[(1R,6R,8R,9R,10S,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-purin-6-one?
The InChIKey is USCALQANSZXCIX-WBBCAWBPSA-N. The full InChI is InChI=1S/C20H23N9O12P2/c21-15-11-16(23-4-22-15)29(6-26-11)20-13(30)14-10(39-20)3-37-42(32,33)40-9-1-8(2-36-43(34,35)41-14)38-19(9)28-7-27-12-17(28)24-5-25-18(12)31/h4-10,12-14,19-20,30H,1-3H2,(H,32,33)(H,34,35)(H2,21,22,23)/t8-,9+,10+,12?,13+,14+,19+,20+/m0/s1.
What are the key properties of 9-[(1R,6R,8R,9R,10S,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-purin-6-one?
9-[(1R,6R,8R,9R,10S,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-purin-6-one has a molecular weight of 643.40 g/mol, XLogP of -1.52, 2 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1R,6R,8R,9R,10S,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-purin-6-one is sourced from PubChem (CID 166177498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).