[(6R,8R,9S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(2-amino-6-oxo-1H-purin-9-yl)-3-(ethoxycarbonyloxymethoxy)-9-fluoro-18-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]oxymethyl propan-2-yl carbonate

C30H38FN9O18P2 — CID 137201023

IUPAC[(6R,8R,9S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(2-amino-6-oxo-1H-purin-9-yl)-3-(ethoxycarbonyloxymethoxy)-9-fluoro-18-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]oxymethyl propan-2-yl carbonate
SMILESCCOC(=O)OCOP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@@H](F)C2OP(=O)(OCOC(=O)OC(C)C)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C(O1)[C@H]2O
InChIInChI=1S/C30H38FN9O18P2/c1-4-47-29(43)48-11-52-60(46)51-8-16-21(17(31)26(56-16)39-9-35-18-14(32)5-6-34-23(18)39)57-59(45,53-12-49-30(44)54-13(2)3)50-7-15-20(41)22(58-60)27(55-15)40-10-36-19-24(40)37-28(33)38-25(19)42/h5-6,9-10,13,15-17,20-22,26-27,41H,4,7-8,11-12H2,1-3H3,(H2,32,34)(H3,33,37,38,42)/t15-,16-,17+,20+,21?,22?,26-,27-,59?,60?/m1/s1
InChIKeyKIHVUUVCINBOHA-MQUYRHAOSA-N
MW893.62 g/mol
LogP1.94
Rot. Bonds10

About [(6R,8R,9S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(2-amino-6-oxo-1H-purin-9-yl)-3-(ethoxycarbonyloxymethoxy)-9-fluoro-18-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]oxymethyl propan-2-yl carbonate

[(6R,8R,9S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(2-amino-6-oxo-1H-purin-9-yl)-3-(ethoxycarbonyloxymethoxy)-9-fluoro-18-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]oxymethyl propan-2-yl carbonate (PubChem CID 137201023) has the molecular formula C30H38FN9O18P2 and a molecular weight of 893.62 g/mol. Its IUPAC name is [(6R,8R,9S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(2-amino-6-oxo-1H-purin-9-yl)-3-(ethoxycarbonyloxymethoxy)-9-fluoro-18-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]oxymethyl propan-2-yl carbonate.

Molecular Properties

Compound Name[(6R,8R,9S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(2-amino-6-oxo-1H-purin-9-yl)-3-(ethoxycarbonyloxymethoxy)-9-fluoro-18-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]oxymethyl propan-2-yl carbonate
PubChem CID137201023
Molecular FormulaC30H38FN9O18P2
Molecular Weight893.62 g/mol
Exact Mass893.18
IUPAC Name[(6R,8R,9S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(2-amino-6-oxo-1H-purin-9-yl)-3-(ethoxycarbonyloxymethoxy)-9-fluoro-18-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]oxymethyl propan-2-yl carbonate
SMILESCCOC(=O)OCOP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@@H](F)C2OP(=O)(OCOC(=O)OC(C)C)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C(O1)[C@H]2O
InChIInChI=1S/C30H38FN9O18P2/c1-4-47-29(43)48-11-52-60(46)51-8-16-21(17(31)26(56-16)39-9-35-18-14(32)5-6-34-23(18)39)57-59(45,53-12-49-30(44)54-13(2)3)50-7-15-20(41)22(58-60)27(55-15)40-10-36-19-24(40)37-28(33)38-25(19)42/h5-6,9-10,13,15-17,20-22,26-27,41H,4,7-8,11-12H2,1-3H3,(H2,32,34)(H3,33,37,38,42)/t15-,16-,17+,20+,21?,22?,26-,27-,59?,60?/m1/s1
InChIKeyKIHVUUVCINBOHA-MQUYRHAOSA-N
XLogP1.94
TPSA345.59 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.62
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(6R,8R,9S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(2-amino-6-oxo-1H-purin-9-yl)-3-(ethoxycarbonyloxymethoxy)-9-fluoro-18-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]oxymethyl propan-2-yl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(6R,8R,9S,15R,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-9-fluoro-18-hydroxy-8-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-3-(propan-2-yloxycarbonyloxymethoxy)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]oxymethyl propan-2-yl carbonate
CID 137201019
[(6R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-9-fluoro-18-hydroxy-12-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]oxymethyl propan-2-yl carbonate
CID 137200225
2-amino-9-[(1S,6R,8R,9S,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 137184239
[(15R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-12-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]oxymethyl propan-2-yl carbonate
CID 129202890
CID 163423892
CID 163423892
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,6R,8R,10R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]oxymethyl acetate
CID 166011449
2-amino-9-[(1R,6R,8R,9S,16R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-19-fluoro-3,9,13-trihydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one
CID 158248306
2-amino-9-[(1S,6R,8R,10S,15S,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 165020763
[(1S,9S)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-12-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl propan-2-yl carbonate
CID 129203076
2-amino-9-[(1S,6R,8R,10S,15R,17R)-8-(6-amino-2-chloropurin-9-yl)-9-fluoro-3,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 170925949
2-amino-9-[(1S,6R,8R,9S,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1S,6R,8R,9S,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 157426935

Frequently Asked Questions

What is the IUPAC name of [(6R,8R,9S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(2-amino-6-oxo-1H-purin-9-yl)-3-(ethoxycarbonyloxymethoxy)-9-fluoro-18-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]oxymethyl propan-2-yl carbonate?
The IUPAC name of [(6R,8R,9S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(2-amino-6-oxo-1H-purin-9-yl)-3-(ethoxycarbonyloxymethoxy)-9-fluoro-18-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]oxymethyl propan-2-yl carbonate (CID 137201023) is [(6R,8R,9S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(2-amino-6-oxo-1H-purin-9-yl)-3-(ethoxycarbonyloxymethoxy)-9-fluoro-18-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]oxymethyl propan-2-yl carbonate.
What is the SMILES notation for [(6R,8R,9S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(2-amino-6-oxo-1H-purin-9-yl)-3-(ethoxycarbonyloxymethoxy)-9-fluoro-18-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]oxymethyl propan-2-yl carbonate?
The canonical SMILES for [(6R,8R,9S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(2-amino-6-oxo-1H-purin-9-yl)-3-(ethoxycarbonyloxymethoxy)-9-fluoro-18-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]oxymethyl propan-2-yl carbonate is CCOC(=O)OCOP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@@H](F)C2OP(=O)(OCOC(=O)OC(C)C)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C(O1)[C@H]2O.
What is the InChIKey of [(6R,8R,9S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(2-amino-6-oxo-1H-purin-9-yl)-3-(ethoxycarbonyloxymethoxy)-9-fluoro-18-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]oxymethyl propan-2-yl carbonate?
The InChIKey is KIHVUUVCINBOHA-MQUYRHAOSA-N. The full InChI is InChI=1S/C30H38FN9O18P2/c1-4-47-29(43)48-11-52-60(46)51-8-16-21(17(31)26(56-16)39-9-35-18-14(32)5-6-34-23(18)39)57-59(45,53-12-49-30(44)54-13(2)3)50-7-15-20(41)22(58-60)27(55-15)40-10-36-19-24(40)37-28(33)38-25(19)42/h5-6,9-10,13,15-17,20-22,26-27,41H,4,7-8,11-12H2,1-3H3,(H2,32,34)(H3,33,37,38,42)/t15-,16-,17+,20+,21?,22?,26-,27-,59?,60?/m1/s1.
What are the key properties of [(6R,8R,9S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(2-amino-6-oxo-1H-purin-9-yl)-3-(ethoxycarbonyloxymethoxy)-9-fluoro-18-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]oxymethyl propan-2-yl carbonate?
[(6R,8R,9S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(2-amino-6-oxo-1H-purin-9-yl)-3-(ethoxycarbonyloxymethoxy)-9-fluoro-18-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]oxymethyl propan-2-yl carbonate has a molecular weight of 893.62 g/mol, XLogP of 1.94, 10 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,8R,9S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(2-amino-6-oxo-1H-purin-9-yl)-3-(ethoxycarbonyloxymethoxy)-9-fluoro-18-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 137201023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).