9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-3-hydroxy-8-(6-oxo-5H-purin-9-yl)-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-imino-5H-purin-6-one

C20H21F2N9O9P2S3 — CID 166177949

IUPAC9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-3-hydroxy-8-(6-oxo-5H-purin-9-yl)-12-sulfanyl-3,12-bis(sulfanylidene)-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(=S)(S)O[C@H]4[C@H](F)[C@H](N5C=NC6C(=O)N=CN=C65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3F)C(=O)N1
InChIInChI=1S/C20H21F2N9O9P2S3/c21-8-6-1-36-42(44,45)40-12-7(38-18(9(12)22)30-4-26-10-14(30)24-3-25-16(10)32)2-35-41(34,43)39-13(8)19(37-6)31-5-27-11-15(31)28-20(23)29-17(11)33/h3-13,18-19H,1-2H2,(H,34,43)(H,44,45)(H2,23,29,33)/t6-,7-,8-,9+,10?,11?,12-,13-,18-,19-,41?/m1/s1
InChIKeyBFWABDPXYCAJKP-UGYFENOBSA-N
MW727.59 g/mol
LogP-0.84
Rot. Bonds2

About 9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-3-hydroxy-8-(6-oxo-5H-purin-9-yl)-12-sulfanyl-3,12-bis(sulfanylidene)-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,10R,15R,17R,18R)-9,18-difluoro-3-hydroxy-8-(6-oxo-5H-purin-9-yl)-12-sulfanyl-3,12-bis(sulfanylidene)-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 166177949) has the molecular formula C20H21F2N9O9P2S3 and a molecular weight of 727.59 g/mol. Its IUPAC name is 9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-3-hydroxy-8-(6-oxo-5H-purin-9-yl)-12-sulfanyl-3,12-bis(sulfanylidene)-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,10R,15R,17R,18R)-9,18-difluoro-3-hydroxy-8-(6-oxo-5H-purin-9-yl)-12-sulfanyl-3,12-bis(sulfanylidene)-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 CID166177949
Molecular FormulaC20H21F2N9O9P2S3
Molecular Weight727.59 g/mol
Exact Mass727.01
IUPAC Name9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-3-hydroxy-8-(6-oxo-5H-purin-9-yl)-12-sulfanyl-3,12-bis(sulfanylidene)-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(=S)(S)O[C@H]4[C@H](F)[C@H](N5C=NC6C(=O)N=CN=C65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3F)C(=O)N1
InChIInChI=1S/C20H21F2N9O9P2S3/c21-8-6-1-36-42(44,45)40-12-7(38-18(9(12)22)30-4-26-10-14(30)24-3-25-16(10)32)2-35-41(34,43)39-13(8)19(37-6)31-5-27-11-15(31)28-20(23)29-17(11)33/h3-13,18-19H,1-2H2,(H,34,43)(H,44,45)(H2,23,29,33)/t6-,7-,8-,9+,10?,11?,12-,13-,18-,19-,41?/m1/s1
InChIKeyBFWABDPXYCAJKP-UGYFENOBSA-N
XLogP-0.84
TPSA213.91 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.59
LogP ≤ 5-0.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-3-hydroxy-8-(6-oxo-5H-purin-9-yl)-12-sulfanyl-3,12-bis(sulfanylidene)-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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Frequently Asked Questions

What is the IUPAC name of 9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-3-hydroxy-8-(6-oxo-5H-purin-9-yl)-12-sulfanyl-3,12-bis(sulfanylidene)-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,10R,15R,17R,18R)-9,18-difluoro-3-hydroxy-8-(6-oxo-5H-purin-9-yl)-12-sulfanyl-3,12-bis(sulfanylidene)-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 166177949) is 9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-3-hydroxy-8-(6-oxo-5H-purin-9-yl)-12-sulfanyl-3,12-bis(sulfanylidene)-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,10R,15R,17R,18R)-9,18-difluoro-3-hydroxy-8-(6-oxo-5H-purin-9-yl)-12-sulfanyl-3,12-bis(sulfanylidene)-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,10R,15R,17R,18R)-9,18-difluoro-3-hydroxy-8-(6-oxo-5H-purin-9-yl)-12-sulfanyl-3,12-bis(sulfanylidene)-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(=S)(S)O[C@H]4[C@H](F)[C@H](N5C=NC6C(=O)N=CN=C65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3F)C(=O)N1.
What is the InChIKey of 9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-3-hydroxy-8-(6-oxo-5H-purin-9-yl)-12-sulfanyl-3,12-bis(sulfanylidene)-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 BFWABDPXYCAJKP-UGYFENOBSA-N. The full InChI is InChI=1S/C20H21F2N9O9P2S3/c21-8-6-1-36-42(44,45)40-12-7(38-18(9(12)22)30-4-26-10-14(30)24-3-25-16(10)32)2-35-41(34,43)39-13(8)19(37-6)31-5-27-11-15(31)28-20(23)29-17(11)33/h3-13,18-19H,1-2H2,(H,34,43)(H,44,45)(H2,23,29,33)/t6-,7-,8-,9+,10?,11?,12-,13-,18-,19-,41?/m1/s1.
What are the key properties of 9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-3-hydroxy-8-(6-oxo-5H-purin-9-yl)-12-sulfanyl-3,12-bis(sulfanylidene)-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,10R,15R,17R,18R)-9,18-difluoro-3-hydroxy-8-(6-oxo-5H-purin-9-yl)-12-sulfanyl-3,12-bis(sulfanylidene)-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 727.59 g/mol, XLogP of -0.84, 2 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-3-hydroxy-8-(6-oxo-5H-purin-9-yl)-12-sulfanyl-3,12-bis(sulfanylidene)-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 166177949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).