2-amino-9-[8-(6-aminopurin-9-yl)-9,18-bis(hydroxymethyl)-3-oxido-12-oxo-3-sulfanylidene-12-sulfido-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

C22H26N10O11P2S2-2 — CID 140877147

IUPAC2-amino-9-[8-(6-aminopurin-9-yl)-9,18-bis(hydroxymethyl)-3-oxido-12-oxo-3-sulfanylidene-12-sulfido-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2C2OC3COP(=O)([S-])OC4C(COP([O-])(=S)OC2C3CO)OC(n2cnc3c(N)ncnc32)C4CO)c(=O)[nH]1
InChIInChI=1S/C22H28N10O11P2S2/c23-16-12-17(26-5-25-16)31(6-27-12)20-9(2-34)14-11(41-20)4-39-45(37,47)43-15-8(1-33)10(3-38-44(36,46)42-14)40-21(15)32-7-28-13-18(32)29-22(24)30-19(13)35/h5-11,14-15,20-21,33-34H,1-4H2,(H,36,46)(H,37,47)(H2,23,25,26)(H3,24,29,30,35)/p-2
InChIKeyADURHEPCCBRXTG-UHFFFAOYSA-L
MW732.59 g/mol
LogP-1.81
Rot. Bonds4

About 2-amino-9-[8-(6-aminopurin-9-yl)-9,18-bis(hydroxymethyl)-3-oxido-12-oxo-3-sulfanylidene-12-sulfido-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-[8-(6-aminopurin-9-yl)-9,18-bis(hydroxymethyl)-3-oxido-12-oxo-3-sulfanylidene-12-sulfido-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (PubChem CID 140877147) has the molecular formula C22H26N10O11P2S2-2 and a molecular weight of 732.59 g/mol. Its IUPAC name is 2-amino-9-[8-(6-aminopurin-9-yl)-9,18-bis(hydroxymethyl)-3-oxido-12-oxo-3-sulfanylidene-12-sulfido-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-[8-(6-aminopurin-9-yl)-9,18-bis(hydroxymethyl)-3-oxido-12-oxo-3-sulfanylidene-12-sulfido-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
PubChem CID140877147
Molecular FormulaC22H26N10O11P2S2-2
Molecular Weight732.59 g/mol
Exact Mass732.07
IUPAC Name2-amino-9-[8-(6-aminopurin-9-yl)-9,18-bis(hydroxymethyl)-3-oxido-12-oxo-3-sulfanylidene-12-sulfido-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2C2OC3COP(=O)([S-])OC4C(COP([O-])(=S)OC2C3CO)OC(n2cnc3c(N)ncnc32)C4CO)c(=O)[nH]1
InChIInChI=1S/C22H28N10O11P2S2/c23-16-12-17(26-5-25-16)31(6-27-12)20-9(2-34)14-11(41-20)4-39-45(37,47)43-15-8(1-33)10(3-38-44(36,46)42-14)40-21(15)32-7-28-13-18(32)29-22(24)30-19(13)35/h5-11,14-15,20-21,33-34H,1-4H2,(H,36,46)(H,37,47)(H2,23,25,26)(H3,24,29,30,35)/p-2
InChIKeyADURHEPCCBRXTG-UHFFFAOYSA-L
XLogP-1.81
TPSA295.18 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.59
LogP ≤ 5-1.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze 2-amino-9-[8-(6-aminopurin-9-yl)-9,18-bis(hydroxymethyl)-3-oxido-12-oxo-3-sulfanylidene-12-sulfido-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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Related Compounds

disodium;2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-(hydroxymethyl)-3,12-dioxido-12-oxo-3-sulfanylidene-2,4,7,13,16-pentaoxa-11-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-(hydroxymethyl)-12-oxido-3,12-dioxo-3-sulfido-2,4,7,13,16-pentaoxa-11-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;azane;hydride
CID 158614783
2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,18-dihydroxy-3-oxido-12-oxo-3-sulfanylidene-12-sulfido-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 153426188
CID 162474942
CID 162474942
2-amino-9-[8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(2-hydroxyethyl)-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 167201407
2-amino-9-[(1S,6R,8R,9S,15S,17R)-18-(2-aminoethyl)-8-(6-aminopurin-9-yl)-3,9,12-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 164729717
2-amino-9-[(1S,6R,8R,9S,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-18-(2-sulfanylethyl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 140896729
2-amino-9-[(1S,6R,8R,10R,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(3-hydroxypropyl)-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 166011440
2-amino-9-[(1S,6R,8R,9S,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-18-propyl-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 153308254
2-amino-9-[(6R,8R,9S,15R,17R,18S)-17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 136969326
2-amino-9-[17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 138107821
2-amino-9-[9,18-diamino-17-(6-aminopurin-9-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 163885190
2-amino-9-[16-(6-aminopurin-9-yl)-11,17,18-trihydroxy-3-oxido-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one
CID 147135121

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[8-(6-aminopurin-9-yl)-9,18-bis(hydroxymethyl)-3-oxido-12-oxo-3-sulfanylidene-12-sulfido-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-[8-(6-aminopurin-9-yl)-9,18-bis(hydroxymethyl)-3-oxido-12-oxo-3-sulfanylidene-12-sulfido-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (CID 140877147) is 2-amino-9-[8-(6-aminopurin-9-yl)-9,18-bis(hydroxymethyl)-3-oxido-12-oxo-3-sulfanylidene-12-sulfido-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-[8-(6-aminopurin-9-yl)-9,18-bis(hydroxymethyl)-3-oxido-12-oxo-3-sulfanylidene-12-sulfido-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-[8-(6-aminopurin-9-yl)-9,18-bis(hydroxymethyl)-3-oxido-12-oxo-3-sulfanylidene-12-sulfido-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is Nc1nc2c(ncn2C2OC3COP(=O)([S-])OC4C(COP([O-])(=S)OC2C3CO)OC(n2cnc3c(N)ncnc32)C4CO)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[8-(6-aminopurin-9-yl)-9,18-bis(hydroxymethyl)-3-oxido-12-oxo-3-sulfanylidene-12-sulfido-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 ADURHEPCCBRXTG-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H28N10O11P2S2/c23-16-12-17(26-5-25-16)31(6-27-12)20-9(2-34)14-11(41-20)4-39-45(37,47)43-15-8(1-33)10(3-38-44(36,46)42-14)40-21(15)32-7-28-13-18(32)29-22(24)30-19(13)35/h5-11,14-15,20-21,33-34H,1-4H2,(H,36,46)(H,37,47)(H2,23,25,26)(H3,24,29,30,35)/p-2.
What are the key properties of 2-amino-9-[8-(6-aminopurin-9-yl)-9,18-bis(hydroxymethyl)-3-oxido-12-oxo-3-sulfanylidene-12-sulfido-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-[8-(6-aminopurin-9-yl)-9,18-bis(hydroxymethyl)-3-oxido-12-oxo-3-sulfanylidene-12-sulfido-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 732.59 g/mol, XLogP of -1.81, 4 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[8-(6-aminopurin-9-yl)-9,18-bis(hydroxymethyl)-3-oxido-12-oxo-3-sulfanylidene-12-sulfido-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 140877147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).