[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

C17H20ClN5O10P2 — CID 162671776

IUPAC[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H20ClN5O10P2/c18-17-21-14(19-6-9-4-2-1-3-5-9)11-15(22-17)23(8-20-11)16-13(25)12(24)10(32-16)7-31-35(29,30)33-34(26,27)28/h1-5,8,10,12-13,16,24-25H,6-7H2,(H,29,30)(H,19,21,22)(H2,26,27,28)/t10-,12-,13-,16-/m1/s1
InChIKeyVULCORDCMXIOCO-XNIJJKJLSA-N
MW551.77 g/mol
LogP0.94
Rot. Bonds9

About [(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 162671776) has the molecular formula C17H20ClN5O10P2 and a molecular weight of 551.77 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
PubChem CID162671776
Molecular FormulaC17H20ClN5O10P2
Molecular Weight551.77 g/mol
Exact Mass551.04
IUPAC Name[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H20ClN5O10P2/c18-17-21-14(19-6-9-4-2-1-3-5-9)11-15(22-17)23(8-20-11)16-13(25)12(24)10(32-16)7-31-35(29,30)33-34(26,27)28/h1-5,8,10,12-13,16,24-25H,6-7H2,(H,29,30)(H,19,21,22)(H2,26,27,28)/t10-,12-,13-,16-/m1/s1
InChIKeyVULCORDCMXIOCO-XNIJJKJLSA-N
XLogP0.94
TPSA218.61 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500551.77
LogP ≤ 50.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (CID 162671776) is [(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is O=P(O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?
The InChIKey is VULCORDCMXIOCO-XNIJJKJLSA-N. The full InChI is InChI=1S/C17H20ClN5O10P2/c18-17-21-14(19-6-9-4-2-1-3-5-9)11-15(22-17)23(8-20-11)16-13(25)12(24)10(32-16)7-31-35(29,30)33-34(26,27)28/h1-5,8,10,12-13,16,24-25H,6-7H2,(H,29,30)(H,19,21,22)(H2,26,27,28)/t10-,12-,13-,16-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?
[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 551.77 g/mol, XLogP of 0.94, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 162671776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).