[(2R,3S,4R,5R)-5-(6-amino-2,3,7,8-tetrahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C10H18N5O7P — CID 135566172

IUPAC[(2R,3S,4R,5R)-5-(6-amino-2,3,7,8-tetrahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESNC1=NCNC2=C1NCN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C10H18N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h4,6-7,10,13-14,16-17H,1-3H2,(H2,11,12)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyFTRONTAQGNVDQB-KQYNXXCUSA-N
MW351.26 g/mol
LogP-3.51
Rot. Bonds4

About [(2R,3S,4R,5R)-5-(6-amino-2,3,7,8-tetrahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R,5R)-5-(6-amino-2,3,7,8-tetrahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 135566172) has the molecular formula C10H18N5O7P and a molecular weight of 351.26 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-amino-2,3,7,8-tetrahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(6-amino-2,3,7,8-tetrahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID135566172
Molecular FormulaC10H18N5O7P
Molecular Weight351.26 g/mol
Exact Mass351.09
IUPAC Name[(2R,3S,4R,5R)-5-(6-amino-2,3,7,8-tetrahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESNC1=NCNC2=C1NCN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C10H18N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h4,6-7,10,13-14,16-17H,1-3H2,(H2,11,12)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyFTRONTAQGNVDQB-KQYNXXCUSA-N
XLogP-3.51
TPSA182.13 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.26
LogP ≤ 5-3.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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-amino-2,3,7,8-tetrahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R)-5-(6-amino-2,3,7,8-tetrahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 135566172) is [(2R,3S,4R,5R)-5-(6-amino-2,3,7,8-tetrahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-amino-2,3,7,8-tetrahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(6-amino-2,3,7,8-tetrahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is NC1=NCNC2=C1NCN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(6-amino-2,3,7,8-tetrahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is FTRONTAQGNVDQB-KQYNXXCUSA-N. The full InChI is InChI=1S/C10H18N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h4,6-7,10,13-14,16-17H,1-3H2,(H2,11,12)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(6-amino-2,3,7,8-tetrahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4R,5R)-5-(6-amino-2,3,7,8-tetrahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 351.26 g/mol, XLogP of -3.51, 4 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(6-amino-2,3,7,8-tetrahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 135566172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).