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

C22H26N8O12P2S — CID 153281960

IUPAC9-[(1R,6R,8R,9S,15R,17R)-3,9,12,18-tetrahydroxy-8-(6-methylsulfanylpurin-9-yl)-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
SMILESCSc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]3C(O)[C@@H](COP(=O)(O)OC2[C@@H]1O)C[C@H]3n1cnc2c(=O)[nH]cnc21
InChIInChI=1S/C22H26N8O12P2S/c1-45-21-13-19(24-6-26-21)30(8-28-13)22-15(32)17-11(40-22)4-39-44(36,37)41-16-10(2-9(14(16)31)3-38-43(34,35)42-17)29-7-27-12-18(29)23-5-25-20(12)33/h5-11,14-17,22,31-32H,2-4H2,1H3,(H,34,35)(H,36,37)(H,23,25,33)/t9-,10-,11-,14?,15+,16-,17?,22-/m1/s1
InChIKeyVARYUUUFAYPHPG-AJJDJPIWSA-N
MW688.51 g/mol
LogP-0.12
Rot. Bonds3

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

9-[(1R,6R,8R,9S,15R,17R)-3,9,12,18-tetrahydroxy-8-(6-methylsulfanylpurin-9-yl)-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (PubChem CID 153281960) has the molecular formula C22H26N8O12P2S and a molecular weight of 688.51 g/mol. Its IUPAC name is 9-[(1R,6R,8R,9S,15R,17R)-3,9,12,18-tetrahydroxy-8-(6-methylsulfanylpurin-9-yl)-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

Molecular Properties

Compound Name9-[(1R,6R,8R,9S,15R,17R)-3,9,12,18-tetrahydroxy-8-(6-methylsulfanylpurin-9-yl)-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
PubChem CID153281960
Molecular FormulaC22H26N8O12P2S
Molecular Weight688.51 g/mol
Exact Mass688.09
IUPAC Name9-[(1R,6R,8R,9S,15R,17R)-3,9,12,18-tetrahydroxy-8-(6-methylsulfanylpurin-9-yl)-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
SMILESCSc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]3C(O)[C@@H](COP(=O)(O)OC2[C@@H]1O)C[C@H]3n1cnc2c(=O)[nH]cnc21
InChIInChI=1S/C22H26N8O12P2S/c1-45-21-13-19(24-6-26-21)30(8-28-13)22-15(32)17-11(40-22)4-39-44(36,37)41-16-10(2-9(14(16)31)3-38-43(34,35)42-17)29-7-27-12-18(29)23-5-25-20(12)33/h5-11,14-17,22,31-32H,2-4H2,1H3,(H,34,35)(H,36,37)(H,23,25,33)/t9-,10-,11-,14?,15+,16-,17?,22-/m1/s1
InChIKeyVARYUUUFAYPHPG-AJJDJPIWSA-N
XLogP-0.12
TPSA268.38 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.51
LogP ≤ 5-0.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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

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Related Compounds

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
2-amino-9-[(1R,6R,8R,9R,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 147724920
2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-8-(6-methylsulfanylpurin-9-yl)-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 155532083
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-[(1S,6R,8R,9S,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-methoxy-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 174009229
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
2-amino-9-[(1R,6R,8R,9S,15R,17R)-3,9,12,18-tetrahydroxy-3,12-dioxo-8-(6-sulfanylidene-3H-purin-9-yl)-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 153281970
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

Frequently Asked Questions

What is the IUPAC name of 9-[(1R,6R,8R,9S,15R,17R)-3,9,12,18-tetrahydroxy-8-(6-methylsulfanylpurin-9-yl)-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?
The IUPAC name of 9-[(1R,6R,8R,9S,15R,17R)-3,9,12,18-tetrahydroxy-8-(6-methylsulfanylpurin-9-yl)-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 153281960) is 9-[(1R,6R,8R,9S,15R,17R)-3,9,12,18-tetrahydroxy-8-(6-methylsulfanylpurin-9-yl)-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.
What is the SMILES notation for 9-[(1R,6R,8R,9S,15R,17R)-3,9,12,18-tetrahydroxy-8-(6-methylsulfanylpurin-9-yl)-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?
The canonical SMILES for 9-[(1R,6R,8R,9S,15R,17R)-3,9,12,18-tetrahydroxy-8-(6-methylsulfanylpurin-9-yl)-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is CSc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]3C(O)[C@@H](COP(=O)(O)OC2[C@@H]1O)C[C@H]3n1cnc2c(=O)[nH]cnc21.
What is the InChIKey of 9-[(1R,6R,8R,9S,15R,17R)-3,9,12,18-tetrahydroxy-8-(6-methylsulfanylpurin-9-yl)-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?
The InChIKey is VARYUUUFAYPHPG-AJJDJPIWSA-N. The full InChI is InChI=1S/C22H26N8O12P2S/c1-45-21-13-19(24-6-26-21)30(8-28-13)22-15(32)17-11(40-22)4-39-44(36,37)41-16-10(2-9(14(16)31)3-38-43(34,35)42-17)29-7-27-12-18(29)23-5-25-20(12)33/h5-11,14-17,22,31-32H,2-4H2,1H3,(H,34,35)(H,36,37)(H,23,25,33)/t9-,10-,11-,14?,15+,16-,17?,22-/m1/s1.
What are the key properties of 9-[(1R,6R,8R,9S,15R,17R)-3,9,12,18-tetrahydroxy-8-(6-methylsulfanylpurin-9-yl)-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?
9-[(1R,6R,8R,9S,15R,17R)-3,9,12,18-tetrahydroxy-8-(6-methylsulfanylpurin-9-yl)-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one has a molecular weight of 688.51 g/mol, XLogP of -0.12, 3 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1R,6R,8R,9S,15R,17R)-3,9,12,18-tetrahydroxy-8-(6-methylsulfanylpurin-9-yl)-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is sourced from PubChem (CID 153281960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).