9-[(6R,15R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadec-1(17)-en-17-yl]-1H-purin-6-one

C21H23N9O12P2 — CID 163755722

IUPAC9-[(6R,15R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadec-1(17)-en-17-yl]-1H-purin-6-one
SMILESNc1ncnc2c1ncn2C1O[C@@H]2COP(=O)(O)OC3=C(n4cnc5c(=O)[nH]cnc54)C[C@H](COP(=O)(O)OC2C1O)C3O
InChIInChI=1S/C21H23N9O12P2/c22-17-11-18(24-4-23-17)30(7-27-11)21-14(32)16-10(40-21)3-39-44(36,37)41-15-9(1-8(13(15)31)2-38-43(34,35)42-16)29-6-28-12-19(29)25-5-26-20(12)33/h4-8,10,13-14,16,21,31-32H,1-3H2,(H,34,35)(H,36,37)(H2,22,23,24)(H,25,26,33)/t8-,10-,13?,14?,16?,21?/m1/s1
InChIKeyLTWDUJNRRPDXGE-DFYZPPAHSA-N
MW655.41 g/mol
LogP-1.00
Rot. Bonds2

About 9-[(6R,15R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadec-1(17)-en-17-yl]-1H-purin-6-one

9-[(6R,15R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadec-1(17)-en-17-yl]-1H-purin-6-one (PubChem CID 163755722) has the molecular formula C21H23N9O12P2 and a molecular weight of 655.41 g/mol. Its IUPAC name is 9-[(6R,15R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadec-1(17)-en-17-yl]-1H-purin-6-one.

Molecular Properties

Compound Name9-[(6R,15R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadec-1(17)-en-17-yl]-1H-purin-6-one
PubChem CID163755722
Molecular FormulaC21H23N9O12P2
Molecular Weight655.41 g/mol
Exact Mass655.09
IUPAC Name9-[(6R,15R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadec-1(17)-en-17-yl]-1H-purin-6-one
SMILESNc1ncnc2c1ncn2C1O[C@@H]2COP(=O)(O)OC3=C(n4cnc5c(=O)[nH]cnc54)C[C@H](COP(=O)(O)OC2C1O)C3O
InChIInChI=1S/C21H23N9O12P2/c22-17-11-18(24-4-23-17)30(7-27-11)21-14(32)16-10(40-21)3-39-44(36,37)41-15-9(1-8(13(15)31)2-38-43(34,35)42-16)29-6-28-12-19(29)25-5-26-20(12)33/h4-8,10,13-14,16,21,31-32H,1-3H2,(H,34,35)(H,36,37)(H2,22,23,24)(H,25,26,33)/t8-,10-,13?,14?,16?,21?/m1/s1
InChIKeyLTWDUJNRRPDXGE-DFYZPPAHSA-N
XLogP-1.00
TPSA294.40 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500655.41
LogP ≤ 5-1.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 9-[(6R,15R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadec-1(17)-en-17-yl]-1H-purin-6-one with MolForge

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Related Compounds

9-[(1R,9R,10S,18R)-8-(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-17-yl]-1H-purin-6-one
CID 137167660
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
9-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-3,9,18-trihydroxy-12-oxido-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 160788592
9-[(6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 163660946
9-[(1R,6R,8R,9S,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 153281947
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
(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
9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dimethylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 170925938
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
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
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
9-[(1S,9R,10S,18R)-17-(7-aminoimidazo[4,5-b]pyridin-3-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 137119469

Frequently Asked Questions

What is the IUPAC name of 9-[(6R,15R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadec-1(17)-en-17-yl]-1H-purin-6-one?
The IUPAC name of 9-[(6R,15R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadec-1(17)-en-17-yl]-1H-purin-6-one (CID 163755722) is 9-[(6R,15R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadec-1(17)-en-17-yl]-1H-purin-6-one.
What is the SMILES notation for 9-[(6R,15R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadec-1(17)-en-17-yl]-1H-purin-6-one?
The canonical SMILES for 9-[(6R,15R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadec-1(17)-en-17-yl]-1H-purin-6-one is Nc1ncnc2c1ncn2C1O[C@@H]2COP(=O)(O)OC3=C(n4cnc5c(=O)[nH]cnc54)C[C@H](COP(=O)(O)OC2C1O)C3O.
What is the InChIKey of 9-[(6R,15R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadec-1(17)-en-17-yl]-1H-purin-6-one?
The InChIKey is LTWDUJNRRPDXGE-DFYZPPAHSA-N. The full InChI is InChI=1S/C21H23N9O12P2/c22-17-11-18(24-4-23-17)30(7-27-11)21-14(32)16-10(40-21)3-39-44(36,37)41-15-9(1-8(13(15)31)2-38-43(34,35)42-16)29-6-28-12-19(29)25-5-26-20(12)33/h4-8,10,13-14,16,21,31-32H,1-3H2,(H,34,35)(H,36,37)(H2,22,23,24)(H,25,26,33)/t8-,10-,13?,14?,16?,21?/m1/s1.
What are the key properties of 9-[(6R,15R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadec-1(17)-en-17-yl]-1H-purin-6-one?
9-[(6R,15R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadec-1(17)-en-17-yl]-1H-purin-6-one has a molecular weight of 655.41 g/mol, XLogP of -1.00, 2 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(6R,15R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadec-1(17)-en-17-yl]-1H-purin-6-one is sourced from PubChem (CID 163755722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).