2-amino-9-[17-(2-amino-6-oxo-1H-purin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,7,11,16-tetraoxa-4,13-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one

C20H24F2N12O8P2S2 — CID 137420864

IUPAC2-amino-9-[17-(2-amino-6-oxo-1H-purin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,7,11,16-tetraoxa-4,13-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2C2OC3CNP(O)(=S)OC4C(CNP(=O)(S)OC3C2F)OC(n2cnc3c(=O)[nH]c(N)nc32)C4F)c(=O)[nH]1
InChIInChI=1S/C20H24F2N12O8P2S2/c21-7-11-5(39-17(7)33-3-25-9-13(33)29-19(23)31-15(9)35)1-27-43(37,45)42-12-6(2-28-44(38,46)41-11)40-18(8(12)22)34-4-26-10-14(34)30-20(24)32-16(10)36/h3-8,11-12,17-18H,1-2H2,(H2,27,37,45)(H2,28,38,46)(H3,23,29,31,35)(H3,24,30,32,36)
InChIKeyJVCONXMSORVRMD-UHFFFAOYSA-N
MW724.57 g/mol
LogP-0.89
Rot. Bonds2

About 2-amino-9-[17-(2-amino-6-oxo-1H-purin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,7,11,16-tetraoxa-4,13-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one

2-amino-9-[17-(2-amino-6-oxo-1H-purin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,7,11,16-tetraoxa-4,13-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one (PubChem CID 137420864) has the molecular formula C20H24F2N12O8P2S2 and a molecular weight of 724.57 g/mol. Its IUPAC name is 2-amino-9-[17-(2-amino-6-oxo-1H-purin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,7,11,16-tetraoxa-4,13-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[17-(2-amino-6-oxo-1H-purin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,7,11,16-tetraoxa-4,13-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
PubChem CID137420864
Molecular FormulaC20H24F2N12O8P2S2
Molecular Weight724.57 g/mol
Exact Mass724.07
IUPAC Name2-amino-9-[17-(2-amino-6-oxo-1H-purin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,7,11,16-tetraoxa-4,13-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2C2OC3CNP(O)(=S)OC4C(CNP(=O)(S)OC3C2F)OC(n2cnc3c(=O)[nH]c(N)nc32)C4F)c(=O)[nH]1
InChIInChI=1S/C20H24F2N12O8P2S2/c21-7-11-5(39-17(7)33-3-25-9-13(33)29-19(23)31-15(9)35)1-27-43(37,45)42-12-6(2-28-44(38,46)41-11)40-18(8(12)22)34-4-26-10-14(34)30-20(24)32-16(10)36/h3-8,11-12,17-18H,1-2H2,(H2,27,37,45)(H2,28,38,46)(H3,23,29,31,35)(H3,24,30,32,36)
InChIKeyJVCONXMSORVRMD-UHFFFAOYSA-N
XLogP-0.89
TPSA277.46 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.57
LogP ≤ 5-0.89
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-amino-9-[17-(2-amino-6-oxo-1H-purin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,7,11,16-tetraoxa-4,13-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one with MolForge

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Related Compounds

2-amino-9-[(1S,6R,8R,9S,10S,15R,17R,18S)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,16-pentaoxa-13-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 163821691
2-amino-9-[(1R,9R,10R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 162334678
2-amino-9-[(1S,6R,8R,9S,14R,16R,17S,18S)-16-(2-amino-6-oxo-1H-purin-9-yl)-17,18-difluoro-11-hydroxy-3-oxo-3-sulfanyl-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one
CID 140895681
2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18S)-9,18-difluoro-3-hydroxy-12-oxo-8-(6-oxo-1H-purin-9-yl)-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
CID 137132503
2-amino-9-[(1S,6R,8R,9S,14R,16R,17R,18R)-16-(2-amino-6-oxo-1H-purin-9-yl)-17,18-difluoro-3,11-dihydroxy-3,11-bis(sulfanylidene)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one
CID 140895712
2-amino-9-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-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 137102493
2-amino-9-[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one
CID 137239742
2-amino-9-[(1S,6R,8R,9S,10R,15R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-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
CID 164786388
CID 162474942
CID 162474942
2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-9-fluoro-12-hydroxy-3-oxo-8-(6-oxo-1H-purin-9-yl)-3-sulfanyl-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 137102477
2-amino-9-[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-iodo-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one
CID 137239741
2-amino-9-[(1S,6R,8R,9S,15R,17R)-8-(2-amino-6-oxo-1H-purin-9-yl)-9,18-difluoro-3-hydroxy-12-oxido-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one
CID 161105791

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[17-(2-amino-6-oxo-1H-purin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,7,11,16-tetraoxa-4,13-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[17-(2-amino-6-oxo-1H-purin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,7,11,16-tetraoxa-4,13-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one (CID 137420864) is 2-amino-9-[17-(2-amino-6-oxo-1H-purin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,7,11,16-tetraoxa-4,13-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[17-(2-amino-6-oxo-1H-purin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,7,11,16-tetraoxa-4,13-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[17-(2-amino-6-oxo-1H-purin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,7,11,16-tetraoxa-4,13-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one is Nc1nc2c(ncn2C2OC3CNP(O)(=S)OC4C(CNP(=O)(S)OC3C2F)OC(n2cnc3c(=O)[nH]c(N)nc32)C4F)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[17-(2-amino-6-oxo-1H-purin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,7,11,16-tetraoxa-4,13-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?
The InChIKey is JVCONXMSORVRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N12O8P2S2/c21-7-11-5(39-17(7)33-3-25-9-13(33)29-19(23)31-15(9)35)1-27-43(37,45)42-12-6(2-28-44(38,46)41-11)40-18(8(12)22)34-4-26-10-14(34)30-20(24)32-16(10)36/h3-8,11-12,17-18H,1-2H2,(H2,27,37,45)(H2,28,38,46)(H3,23,29,31,35)(H3,24,30,32,36).
What are the key properties of 2-amino-9-[17-(2-amino-6-oxo-1H-purin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,7,11,16-tetraoxa-4,13-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?
2-amino-9-[17-(2-amino-6-oxo-1H-purin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,7,11,16-tetraoxa-4,13-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one has a molecular weight of 724.57 g/mol, XLogP of -0.89, 2 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[17-(2-amino-6-oxo-1H-purin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,7,11,16-tetraoxa-4,13-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one is sourced from PubChem (CID 137420864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).