2-amino-9-[(1S,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-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

C60H63F9N30O27P6S6 — CID 158593458

IUPAC2-amino-9-[(1S,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-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
SMILESNc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@@H]4[C@@H](COP(O)(=S)O[C@@H]2[C@@H]3F)O[C@@H](n2nnc3c(N)ccnc32)C4(F)F)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@@H]4[C@@H](COP(O)(=S)O[C@@H]2[C@@H]3F)O[C@@H](n2nnc3c(N)ccnc32)C4(F)F)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@@H]4[C@@H](COP(O)(=S)O[C@@H]2[C@@H]3F)O[C@@H](n2nnc3c(N)ccnc32)C4(F)F)c(=O)[nH]1
InChIInChI=1S/3C20H21F3N10O9P2S2/c3*21-9-7-3-37-44(36,46)42-13-8(40-18(20(13,22)23)33-14-10(30-31-33)6(24)1-2-26-14)4-38-43(35,45)41-12(9)17(39-7)32-5-27-11-15(32)28-19(25)29-16(11)34/h3*1-2,5,7-9,12-13,17-18H,3-4H2,(H2,24,26)(H,35,45)(H,36,46)(H3,25,28,29,34)/t3*7-,8-,9-,12-,13-,17-,18-,43?,44?/m111/s1
InChIKeyHUSPABAPNBSIDY-QDPCBLCISA-N
MW2185.58 g/mol
LogP0.43
Rot. Bonds6

About 2-amino-9-[(1S,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-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

2-amino-9-[(1S,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-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 (PubChem CID 158593458) has the molecular formula C60H63F9N30O27P6S6 and a molecular weight of 2185.58 g/mol. Its IUPAC name is 2-amino-9-[(1S,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-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.

Molecular Properties

Compound Name2-amino-9-[(1S,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-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
PubChem CID158593458
Molecular FormulaC60H63F9N30O27P6S6
Molecular Weight2185.58 g/mol
Exact Mass2184.11
IUPAC Name2-amino-9-[(1S,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-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
SMILESNc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@@H]4[C@@H](COP(O)(=S)O[C@@H]2[C@@H]3F)O[C@@H](n2nnc3c(N)ccnc32)C4(F)F)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@@H]4[C@@H](COP(O)(=S)O[C@@H]2[C@@H]3F)O[C@@H](n2nnc3c(N)ccnc32)C4(F)F)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@@H]4[C@@H](COP(O)(=S)O[C@@H]2[C@@H]3F)O[C@@H](n2nnc3c(N)ccnc32)C4(F)F)c(=O)[nH]1
InChIInChI=1S/3C20H21F3N10O9P2S2/c3*21-9-7-3-37-44(36,46)42-13-8(40-18(20(13,22)23)33-14-10(30-31-33)6(24)1-2-26-14)4-38-43(35,45)41-12(9)17(39-7)32-5-27-11-15(32)28-19(25)29-16(11)34/h3*1-2,5,7-9,12-13,17-18H,3-4H2,(H2,24,26)(H,35,45)(H,36,46)(H3,25,28,29,34)/t3*7-,8-,9-,12-,13-,17-,18-,43?,44?/m111/s1
InChIKeyHUSPABAPNBSIDY-QDPCBLCISA-N
XLogP0.43
TPSA765.15 Ų
H-Bond Donors15
H-Bond Acceptors54
Rotatable Bonds6
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002185.58
LogP ≤ 50.43
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1054

Computed Properties (RDKit)

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

Analyze 2-amino-9-[(1S,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1S,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-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?
The IUPAC name of 2-amino-9-[(1S,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-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 158593458) is 2-amino-9-[(1S,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-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.
What is the SMILES notation for 2-amino-9-[(1S,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-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?
The canonical SMILES for 2-amino-9-[(1S,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-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 is Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@@H]4[C@@H](COP(O)(=S)O[C@@H]2[C@@H]3F)O[C@@H](n2nnc3c(N)ccnc32)C4(F)F)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@@H]4[C@@H](COP(O)(=S)O[C@@H]2[C@@H]3F)O[C@@H](n2nnc3c(N)ccnc32)C4(F)F)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@@H]4[C@@H](COP(O)(=S)O[C@@H]2[C@@H]3F)O[C@@H](n2nnc3c(N)ccnc32)C4(F)F)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(1S,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-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?
The InChIKey is HUSPABAPNBSIDY-QDPCBLCISA-N. The full InChI is InChI=1S/3C20H21F3N10O9P2S2/c3*21-9-7-3-37-44(36,46)42-13-8(40-18(20(13,22)23)33-14-10(30-31-33)6(24)1-2-26-14)4-38-43(35,45)41-12(9)17(39-7)32-5-27-11-15(32)28-19(25)29-16(11)34/h3*1-2,5,7-9,12-13,17-18H,3-4H2,(H2,24,26)(H,35,45)(H,36,46)(H3,25,28,29,34)/t3*7-,8-,9-,12-,13-,17-,18-,43?,44?/m111/s1.
What are the key properties of 2-amino-9-[(1S,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-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?
2-amino-9-[(1S,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-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 has a molecular weight of 2185.58 g/mol, XLogP of 0.43, 6 rotatable bonds, 15 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(1S,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-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 is sourced from PubChem (CID 158593458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).