9-[(1S,6R,8R,9S,15R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12,18-trihydroxy-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

C20H23FN10O12P2 — CID 166177454

IUPAC9-[(1S,6R,8R,9S,15R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12,18-trihydroxy-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
SMILES[H]/N=C1/N=C2C(N=CN2[C@@H]2O[C@@H]3COP(=O)(O)OC4[C@@H](COP(=O)(O)O[C@H]2C3O)O[C@@H](n2cnc3c(N)ncnc32)[C@H]4F)C(=O)N1
InChIInChI=1S/C20H23FN10O12P2/c21-8-12-7(41-18(8)30-4-26-9-14(22)24-3-25-15(9)30)2-39-45(36,37)43-13-11(32)6(1-38-44(34,35)42-12)40-19(13)31-5-27-10-16(31)28-20(23)29-17(10)33/h3-8,10-13,18-19,32H,1-2H2,(H,34,35)(H,36,37)(H2,22,24,25)(H2,23,29,33)/t6-,7-,8+,10?,11?,12?,13+,18-,19-/m1/s1
InChIKeyVXBRRWBSHSRRKC-YGBQVJJSSA-N
MW676.41 g/mol
LogP-2.08
Rot. Bonds2

About 9-[(1S,6R,8R,9S,15R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12,18-trihydroxy-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

9-[(1S,6R,8R,9S,15R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12,18-trihydroxy-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 (PubChem CID 166177454) has the molecular formula C20H23FN10O12P2 and a molecular weight of 676.41 g/mol. Its IUPAC name is 9-[(1S,6R,8R,9S,15R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12,18-trihydroxy-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.

Molecular Properties

Compound Name9-[(1S,6R,8R,9S,15R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12,18-trihydroxy-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
PubChem CID166177454
Molecular FormulaC20H23FN10O12P2
Molecular Weight676.41 g/mol
Exact Mass676.10
IUPAC Name9-[(1S,6R,8R,9S,15R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12,18-trihydroxy-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
SMILES[H]/N=C1/N=C2C(N=CN2[C@@H]2O[C@@H]3COP(=O)(O)OC4[C@@H](COP(=O)(O)O[C@H]2C3O)O[C@@H](n2cnc3c(N)ncnc32)[C@H]4F)C(=O)N1
InChIInChI=1S/C20H23FN10O12P2/c21-8-12-7(41-18(8)30-4-26-9-14(22)24-3-25-15(9)30)2-39-45(36,37)43-13-11(32)6(1-38-44(34,35)42-12)40-19(13)31-5-27-10-16(31)28-20(23)29-17(10)33/h3-8,10-13,18-19,32H,1-2H2,(H,34,35)(H,36,37)(H2,22,24,25)(H2,23,29,33)/t6-,7-,8+,10?,11?,12?,13+,18-,19-/m1/s1
InChIKeyVXBRRWBSHSRRKC-YGBQVJJSSA-N
XLogP-2.08
TPSA300.74 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.41
LogP ≤ 5-2.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 9-[(1S,6R,8R,9S,15R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12,18-trihydroxy-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 with MolForge

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Related Compounds

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
9-[(1R,6S,7R,9R,15S,19R)-19-(6-aminopurin-9-yl)-4,12,20-trihydroxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-2-imino-5H-purin-6-one
CID 166177457
9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(2,6-diaminopurin-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]-2-imino-5H-purin-6-one
CID 166177492
9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-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]-2-imino-5H-purin-6-one
CID 166177478
(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
(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
2-imino-9-[(1R,21R,23R,24R)-3,18,24-trihydroxy-3,18-dioxo-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-5H-purin-6-one
CID 162679736
(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
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
(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
(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

Frequently Asked Questions

What is the IUPAC name of 9-[(1S,6R,8R,9S,15R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12,18-trihydroxy-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?
The IUPAC name of 9-[(1S,6R,8R,9S,15R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12,18-trihydroxy-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 166177454) is 9-[(1S,6R,8R,9S,15R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12,18-trihydroxy-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.
What is the SMILES notation for 9-[(1S,6R,8R,9S,15R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12,18-trihydroxy-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?
The canonical SMILES for 9-[(1S,6R,8R,9S,15R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12,18-trihydroxy-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 is [H]/N=C1/N=C2C(N=CN2[C@@H]2O[C@@H]3COP(=O)(O)OC4[C@@H](COP(=O)(O)O[C@H]2C3O)O[C@@H](n2cnc3c(N)ncnc32)[C@H]4F)C(=O)N1.
What is the InChIKey of 9-[(1S,6R,8R,9S,15R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12,18-trihydroxy-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?
The InChIKey is VXBRRWBSHSRRKC-YGBQVJJSSA-N. The full InChI is InChI=1S/C20H23FN10O12P2/c21-8-12-7(41-18(8)30-4-26-9-14(22)24-3-25-15(9)30)2-39-45(36,37)43-13-11(32)6(1-38-44(34,35)42-12)40-19(13)31-5-27-10-16(31)28-20(23)29-17(10)33/h3-8,10-13,18-19,32H,1-2H2,(H,34,35)(H,36,37)(H2,22,24,25)(H2,23,29,33)/t6-,7-,8+,10?,11?,12?,13+,18-,19-/m1/s1.
What are the key properties of 9-[(1S,6R,8R,9S,15R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12,18-trihydroxy-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?
9-[(1S,6R,8R,9S,15R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12,18-trihydroxy-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 has a molecular weight of 676.41 g/mol, XLogP of -2.08, 2 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1S,6R,8R,9S,15R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12,18-trihydroxy-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 is sourced from PubChem (CID 166177454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).