[[(2R,3S,4R)-5-[6-amino-2-(7-sulfanylheptylsulfanyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C17H30N5O13P3S2 — CID 46875581

IUPAC[[(2R,3S,4R)-5-[6-amino-2-(7-sulfanylheptylsulfanyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNc1nc(SCCCCCCCS)nc2c1ncn2C1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H30N5O13P3S2/c18-14-11-15(21-17(20-14)40-7-5-3-1-2-4-6-39)22(9-19-11)16-13(24)12(23)10(33-16)8-32-37(28,29)35-38(30,31)34-36(25,26)27/h9-10,12-13,16,23-24,39H,1-8H2,(H,28,29)(H,30,31)(H2,18,20,21)(H2,25,26,27)/t10-,12-,13-,16?/m1/s1
InChIKeyPVUHOXOCMYUOKX-AARXTDBFSA-N
MW669.50 g/mol
LogP1.34
Rot. Bonds16

About [[(2R,3S,4R)-5-[6-amino-2-(7-sulfanylheptylsulfanyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,4R)-5-[6-amino-2-(7-sulfanylheptylsulfanyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 46875581) has the molecular formula C17H30N5O13P3S2 and a molecular weight of 669.50 g/mol. Its IUPAC name is [[(2R,3S,4R)-5-[6-amino-2-(7-sulfanylheptylsulfanyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,4R)-5-[6-amino-2-(7-sulfanylheptylsulfanyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID46875581
Molecular FormulaC17H30N5O13P3S2
Molecular Weight669.50 g/mol
Exact Mass669.05
IUPAC Name[[(2R,3S,4R)-5-[6-amino-2-(7-sulfanylheptylsulfanyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNc1nc(SCCCCCCCS)nc2c1ncn2C1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H30N5O13P3S2/c18-14-11-15(21-17(20-14)40-7-5-3-1-2-4-6-39)22(9-19-11)16-13(24)12(23)10(33-16)8-32-37(28,29)35-38(30,31)34-36(25,26)27/h9-10,12-13,16,23-24,39H,1-8H2,(H,28,29)(H,30,31)(H2,18,20,21)(H2,25,26,27)/t10-,12-,13-,16?/m1/s1
InChIKeyPVUHOXOCMYUOKX-AARXTDBFSA-N
XLogP1.34
TPSA279.13 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500669.50
LogP ≤ 51.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R)-5-(6-amino-2-hex-5-enylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 46876184
[[(2R,3R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 11957467
[[(2R,3R,4S,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 93472674
[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 5310983
[(2R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 87077103
[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;N,N-diethylethanamine
CID 171394924
[[5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 22921617
[[(2R,3S,4R,5R)-5-(6-amino-2-iodopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90218036
[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 1549
CID 172652995
CID 172652995
(3R,4S,5R)-2-(6-amino-2-hexylsulfanylpurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolane-3,4-diol
CID 46876144
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 16760274

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R)-5-[6-amino-2-(7-sulfanylheptylsulfanyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3S,4R)-5-[6-amino-2-(7-sulfanylheptylsulfanyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 46875581) is [[(2R,3S,4R)-5-[6-amino-2-(7-sulfanylheptylsulfanyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,4R)-5-[6-amino-2-(7-sulfanylheptylsulfanyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3S,4R)-5-[6-amino-2-(7-sulfanylheptylsulfanyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Nc1nc(SCCCCCCCS)nc2c1ncn2C1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of [[(2R,3S,4R)-5-[6-amino-2-(7-sulfanylheptylsulfanyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is PVUHOXOCMYUOKX-AARXTDBFSA-N. The full InChI is InChI=1S/C17H30N5O13P3S2/c18-14-11-15(21-17(20-14)40-7-5-3-1-2-4-6-39)22(9-19-11)16-13(24)12(23)10(33-16)8-32-37(28,29)35-38(30,31)34-36(25,26)27/h9-10,12-13,16,23-24,39H,1-8H2,(H,28,29)(H,30,31)(H2,18,20,21)(H2,25,26,27)/t10-,12-,13-,16?/m1/s1.
What are the key properties of [[(2R,3S,4R)-5-[6-amino-2-(7-sulfanylheptylsulfanyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3S,4R)-5-[6-amino-2-(7-sulfanylheptylsulfanyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 669.50 g/mol, XLogP of 1.34, 16 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R)-5-[6-amino-2-(7-sulfanylheptylsulfanyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 46875581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).