(1S,5R,6R,7R,9R,14S,15R,17S)-7,15-bis(6-aminopurin-9-yl)-6-fluoro-3-hydroxy-3-oxo-2,4,8,11,13-pentaoxa-3λ5-phosphatricyclo[12.2.1.05,9]heptadecan-17-ol

C21H24FN10O8P — CID 139502982

IUPAC(1S,5R,6R,7R,9R,14S,15R,17S)-7,15-bis(6-aminopurin-9-yl)-6-fluoro-3-hydroxy-3-oxo-2,4,8,11,13-pentaoxa-3λ5-phosphatricyclo[12.2.1.05,9]heptadecan-17-ol
SMILESNc1ncnc2c1ncn2[C@@H]1C[C@@H]2OP(=O)(O)O[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COCO[C@@H]1[C@@H]2O
InChIInChI=1S/C21H24FN10O8P/c22-11-16-10(38-21(11)32-6-30-13-18(24)26-4-28-20(13)32)2-36-7-37-15-8(1-9(14(15)33)39-41(34,35)40-16)31-5-29-12-17(23)25-3-27-19(12)31/h3-6,8-11,14-16,21,33H,1-2,7H2,(H,34,35)(H2,23,25,27)(H2,24,26,28)/t8-,9+,10-,11-,14-,15+,16-,21-/m1/s1
InChIKeyYAWLLQSQCRGOAP-PQONOLLKSA-N
MW594.46 g/mol
LogP-0.38
Rot. Bonds2

About (1S,5R,6R,7R,9R,14S,15R,17S)-7,15-bis(6-aminopurin-9-yl)-6-fluoro-3-hydroxy-3-oxo-2,4,8,11,13-pentaoxa-3λ5-phosphatricyclo[12.2.1.05,9]heptadecan-17-ol

(1S,5R,6R,7R,9R,14S,15R,17S)-7,15-bis(6-aminopurin-9-yl)-6-fluoro-3-hydroxy-3-oxo-2,4,8,11,13-pentaoxa-3λ5-phosphatricyclo[12.2.1.05,9]heptadecan-17-ol (PubChem CID 139502982) has the molecular formula C21H24FN10O8P and a molecular weight of 594.46 g/mol. Its IUPAC name is (1S,5R,6R,7R,9R,14S,15R,17S)-7,15-bis(6-aminopurin-9-yl)-6-fluoro-3-hydroxy-3-oxo-2,4,8,11,13-pentaoxa-3λ5-phosphatricyclo[12.2.1.05,9]heptadecan-17-ol.

Molecular Properties

Compound Name(1S,5R,6R,7R,9R,14S,15R,17S)-7,15-bis(6-aminopurin-9-yl)-6-fluoro-3-hydroxy-3-oxo-2,4,8,11,13-pentaoxa-3λ5-phosphatricyclo[12.2.1.05,9]heptadecan-17-ol
PubChem CID139502982
Molecular FormulaC21H24FN10O8P
Molecular Weight594.46 g/mol
Exact Mass594.15
IUPAC Name(1S,5R,6R,7R,9R,14S,15R,17S)-7,15-bis(6-aminopurin-9-yl)-6-fluoro-3-hydroxy-3-oxo-2,4,8,11,13-pentaoxa-3λ5-phosphatricyclo[12.2.1.05,9]heptadecan-17-ol
SMILESNc1ncnc2c1ncn2[C@@H]1C[C@@H]2OP(=O)(O)O[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COCO[C@@H]1[C@@H]2O
InChIInChI=1S/C21H24FN10O8P/c22-11-16-10(38-21(11)32-6-30-13-18(24)26-4-28-20(13)32)2-36-7-37-15-8(1-9(14(15)33)39-41(34,35)40-16)31-5-29-12-17(23)25-3-27-19(12)31/h3-6,8-11,14-16,21,33H,1-2,7H2,(H,34,35)(H2,23,25,27)(H2,24,26,28)/t8-,9+,10-,11-,14-,15+,16-,21-/m1/s1
InChIKeyYAWLLQSQCRGOAP-PQONOLLKSA-N
XLogP-0.38
TPSA242.92 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.46
LogP ≤ 5-0.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (1S,5R,6R,7R,9R,14S,15R,17S)-7,15-bis(6-aminopurin-9-yl)-6-fluoro-3-hydroxy-3-oxo-2,4,8,11,13-pentaoxa-3λ5-phosphatricyclo[12.2.1.05,9]heptadecan-17-ol with MolForge

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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
6-(6-aminopurin-9-yl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol
CID 142072673
(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
(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
(6R,7aR)-6-(6-aminopurin-9-yl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol;phosphenous acid
CID 142072687
(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
9-[(1S,5R,6R,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]-1-methylpurin-6-one
CID 139488662
(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
(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,5R,6R,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]-3-methylpurin-6-one
CID 139488761
CID 174118205
CID 174118205
(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

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R,7R,9R,14S,15R,17S)-7,15-bis(6-aminopurin-9-yl)-6-fluoro-3-hydroxy-3-oxo-2,4,8,11,13-pentaoxa-3λ5-phosphatricyclo[12.2.1.05,9]heptadecan-17-ol?
The IUPAC name of (1S,5R,6R,7R,9R,14S,15R,17S)-7,15-bis(6-aminopurin-9-yl)-6-fluoro-3-hydroxy-3-oxo-2,4,8,11,13-pentaoxa-3λ5-phosphatricyclo[12.2.1.05,9]heptadecan-17-ol (CID 139502982) is (1S,5R,6R,7R,9R,14S,15R,17S)-7,15-bis(6-aminopurin-9-yl)-6-fluoro-3-hydroxy-3-oxo-2,4,8,11,13-pentaoxa-3λ5-phosphatricyclo[12.2.1.05,9]heptadecan-17-ol.
What is the SMILES notation for (1S,5R,6R,7R,9R,14S,15R,17S)-7,15-bis(6-aminopurin-9-yl)-6-fluoro-3-hydroxy-3-oxo-2,4,8,11,13-pentaoxa-3λ5-phosphatricyclo[12.2.1.05,9]heptadecan-17-ol?
The canonical SMILES for (1S,5R,6R,7R,9R,14S,15R,17S)-7,15-bis(6-aminopurin-9-yl)-6-fluoro-3-hydroxy-3-oxo-2,4,8,11,13-pentaoxa-3λ5-phosphatricyclo[12.2.1.05,9]heptadecan-17-ol is Nc1ncnc2c1ncn2[C@@H]1C[C@@H]2OP(=O)(O)O[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COCO[C@@H]1[C@@H]2O.
What is the InChIKey of (1S,5R,6R,7R,9R,14S,15R,17S)-7,15-bis(6-aminopurin-9-yl)-6-fluoro-3-hydroxy-3-oxo-2,4,8,11,13-pentaoxa-3λ5-phosphatricyclo[12.2.1.05,9]heptadecan-17-ol?
The InChIKey is YAWLLQSQCRGOAP-PQONOLLKSA-N. The full InChI is InChI=1S/C21H24FN10O8P/c22-11-16-10(38-21(11)32-6-30-13-18(24)26-4-28-20(13)32)2-36-7-37-15-8(1-9(14(15)33)39-41(34,35)40-16)31-5-29-12-17(23)25-3-27-19(12)31/h3-6,8-11,14-16,21,33H,1-2,7H2,(H,34,35)(H2,23,25,27)(H2,24,26,28)/t8-,9+,10-,11-,14-,15+,16-,21-/m1/s1.
What are the key properties of (1S,5R,6R,7R,9R,14S,15R,17S)-7,15-bis(6-aminopurin-9-yl)-6-fluoro-3-hydroxy-3-oxo-2,4,8,11,13-pentaoxa-3λ5-phosphatricyclo[12.2.1.05,9]heptadecan-17-ol?
(1S,5R,6R,7R,9R,14S,15R,17S)-7,15-bis(6-aminopurin-9-yl)-6-fluoro-3-hydroxy-3-oxo-2,4,8,11,13-pentaoxa-3λ5-phosphatricyclo[12.2.1.05,9]heptadecan-17-ol has a molecular weight of 594.46 g/mol, XLogP of -0.38, 2 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R,7R,9R,14S,15R,17S)-7,15-bis(6-aminopurin-9-yl)-6-fluoro-3-hydroxy-3-oxo-2,4,8,11,13-pentaoxa-3λ5-phosphatricyclo[12.2.1.05,9]heptadecan-17-ol is sourced from PubChem (CID 139502982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).