(6R,15R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol

C21H25FN10O10P2 — CID 129203179

IUPAC(6R,15R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
SMILESCP1(=O)OC[C@H]2OC(n3cnc4c(N)ncnc43)C(F)C2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(O1)C2O
InChIInChI=1S/C21H25FN10O10P2/c1-43(34)37-3-9-14(10(22)20(40-9)31-6-29-11-16(23)25-4-27-18(11)31)42-44(35,36)38-2-8-13(33)15(41-43)21(39-8)32-7-30-12-17(24)26-5-28-19(12)32/h4-10,13-15,20-21,33H,2-3H2,1H3,(H,35,36)(H2,23,25,27)(H2,24,26,28)/t8-,9-,10?,13?,14?,15?,20?,21-,43?/m1/s1
InChIKeyQQCKAFKNPBMEBY-XIUPWGSXSA-N
MW658.44 g/mol
LogP0.06
Rot. Bonds2

About (6R,15R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol

(6R,15R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol (PubChem CID 129203179) has the molecular formula C21H25FN10O10P2 and a molecular weight of 658.44 g/mol. Its IUPAC name is (6R,15R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol.

Molecular Properties

Compound Name(6R,15R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
PubChem CID129203179
Molecular FormulaC21H25FN10O10P2
Molecular Weight658.44 g/mol
Exact Mass658.12
IUPAC Name(6R,15R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
SMILESCP1(=O)OC[C@H]2OC(n3cnc4c(N)ncnc43)C(F)C2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(O1)C2O
InChIInChI=1S/C21H25FN10O10P2/c1-43(34)37-3-9-14(10(22)20(40-9)31-6-29-11-16(23)25-4-27-18(11)31)42-44(35,36)38-2-8-13(33)15(41-43)21(39-8)32-7-30-12-17(24)26-5-28-19(12)32/h4-10,13-15,20-21,33H,2-3H2,1H3,(H,35,36)(H2,23,25,27)(H2,24,26,28)/t8-,9-,10?,13?,14?,15?,20?,21-,43?/m1/s1
InChIKeyQQCKAFKNPBMEBY-XIUPWGSXSA-N
XLogP0.06
TPSA269.22 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.44
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze (6R,15R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol with MolForge

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Launch Full Analysis

Related Compounds

(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(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-18-ol
CID 126567574
(1S,6R,8R,9S,15R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
CID 122451791
(3R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-12-oxo-3-sulfanyl-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
CID 129202950
(1S,6R,8R,10S,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
CID 160908369
(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
8,17-bis(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-3,12,12-trioxo-2,4,7,11,16-pentaoxa-12λ6-thia-13-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-18-ol
CID 155476761
CID 174118205
CID 174118205
(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
(6R,15R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
CID 137200219
(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
CID 129193846
2-amino-9-[(6R,8R,15R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-12-methoxy-3-methyl-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 137200218
(1S,10S,15R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-12-methoxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
CID 129202883

Frequently Asked Questions

What is the IUPAC name of (6R,15R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol?
The IUPAC name of (6R,15R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol (CID 129203179) is (6R,15R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol.
What is the SMILES notation for (6R,15R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol?
The canonical SMILES for (6R,15R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol is CP1(=O)OC[C@H]2OC(n3cnc4c(N)ncnc43)C(F)C2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(O1)C2O.
What is the InChIKey of (6R,15R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol?
The InChIKey is QQCKAFKNPBMEBY-XIUPWGSXSA-N. The full InChI is InChI=1S/C21H25FN10O10P2/c1-43(34)37-3-9-14(10(22)20(40-9)31-6-29-11-16(23)25-4-27-18(11)31)42-44(35,36)38-2-8-13(33)15(41-43)21(39-8)32-7-30-12-17(24)26-5-28-19(12)32/h4-10,13-15,20-21,33H,2-3H2,1H3,(H,35,36)(H2,23,25,27)(H2,24,26,28)/t8-,9-,10?,13?,14?,15?,20?,21-,43?/m1/s1.
What are the key properties of (6R,15R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol?
(6R,15R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol has a molecular weight of 658.44 g/mol, XLogP of 0.06, 2 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,15R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol is sourced from PubChem (CID 129203179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).