[(1R,2R,3S,4S)-2,3-dihydroxy-4-(hydroxymethyl)-4-phosphonooxycyclopentyl]methyl dihydrogen phosphate

C7H16O11P2 — CID 102317623

IUPAC[(1R,2R,3S,4S)-2,3-dihydroxy-4-(hydroxymethyl)-4-phosphonooxycyclopentyl]methyl dihydrogen phosphate
SMILESO=P(O)(O)OC[C@H]1C[C@@](CO)(OP(=O)(O)O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C7H16O11P2/c8-3-7(18-20(14,15)16)1-4(5(9)6(7)10)2-17-19(11,12)13/h4-6,8-10H,1-3H2,(H2,11,12,13)(H2,14,15,16)/t4-,5-,6+,7+/m1/s1
InChIKeyWGZIMQVWYGJESW-JWXFUTCRSA-N
MW338.14 g/mol
LogP-2.32
Rot. Bonds6

About [(1R,2R,3S,4S)-2,3-dihydroxy-4-(hydroxymethyl)-4-phosphonooxycyclopentyl]methyl dihydrogen phosphate

[(1R,2R,3S,4S)-2,3-dihydroxy-4-(hydroxymethyl)-4-phosphonooxycyclopentyl]methyl dihydrogen phosphate (PubChem CID 102317623) has the molecular formula C7H16O11P2 and a molecular weight of 338.14 g/mol. Its IUPAC name is [(1R,2R,3S,4S)-2,3-dihydroxy-4-(hydroxymethyl)-4-phosphonooxycyclopentyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(1R,2R,3S,4S)-2,3-dihydroxy-4-(hydroxymethyl)-4-phosphonooxycyclopentyl]methyl dihydrogen phosphate
PubChem CID102317623
Molecular FormulaC7H16O11P2
Molecular Weight338.14 g/mol
Exact Mass338.02
IUPAC Name[(1R,2R,3S,4S)-2,3-dihydroxy-4-(hydroxymethyl)-4-phosphonooxycyclopentyl]methyl dihydrogen phosphate
SMILESO=P(O)(O)OC[C@H]1C[C@@](CO)(OP(=O)(O)O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C7H16O11P2/c8-3-7(18-20(14,15)16)1-4(5(9)6(7)10)2-17-19(11,12)13/h4-6,8-10H,1-3H2,(H2,11,12,13)(H2,14,15,16)/t4-,5-,6+,7+/m1/s1
InChIKeyWGZIMQVWYGJESW-JWXFUTCRSA-N
XLogP-2.32
TPSA194.21 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.14
LogP ≤ 5-2.32
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,4R,5R)-2,3,4,5-tetrahydroxycyclohexyl]methyl dihydrogen phosphate
CID 130291243
[(2S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(phosphonooxymethyl)oxolan-2-yl] dihydrogen phosphate
CID 5460366
[(2R,3R,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 24802142
sodium;[(2S,3S,4S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(phosphonooxymethyl)oxolan-2-yl] hydrogen phosphate;hydrate
CID 155802576
[dideuterio-[(1R,2R,3S,4S,5R)-2,3,4,5-tetrahydroxycyclohexyl]methyl] dihydrogen phosphate
CID 11276960
(3S,4S,5R)-2,3,4-trihydroxy-5-(phosphonooxymethyl)oxolane-2-carboxylic acid
CID 56627390
2,4,5-trihydroxy-6-(phosphonooxymethyl)oxane-2-carboxylic acid
CID 14380869
[(2R,3S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl dihydrogen phosphate
CID 15954478
[(1R,2R,3S,4R)-2,3-dihydroxy-4-[(6S)-6-hydroxy-3,6-dihydropurin-9-yl]cyclopentyl]methyl dihydrogen phosphate
CID 100983733
O-methylhydroxylamine;[(2R,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 67127490
(4-ethyl-2-methylcyclopentyl)methyl dihydrogen phosphate
CID 71033335
[(2R,3S,4S)-3,4,5-trihydroxy-5-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 135075716

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4S)-2,3-dihydroxy-4-(hydroxymethyl)-4-phosphonooxycyclopentyl]methyl dihydrogen phosphate?
The IUPAC name of [(1R,2R,3S,4S)-2,3-dihydroxy-4-(hydroxymethyl)-4-phosphonooxycyclopentyl]methyl dihydrogen phosphate (CID 102317623) is [(1R,2R,3S,4S)-2,3-dihydroxy-4-(hydroxymethyl)-4-phosphonooxycyclopentyl]methyl dihydrogen phosphate.
What is the SMILES notation for [(1R,2R,3S,4S)-2,3-dihydroxy-4-(hydroxymethyl)-4-phosphonooxycyclopentyl]methyl dihydrogen phosphate?
The canonical SMILES for [(1R,2R,3S,4S)-2,3-dihydroxy-4-(hydroxymethyl)-4-phosphonooxycyclopentyl]methyl dihydrogen phosphate is O=P(O)(O)OC[C@H]1C[C@@](CO)(OP(=O)(O)O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(1R,2R,3S,4S)-2,3-dihydroxy-4-(hydroxymethyl)-4-phosphonooxycyclopentyl]methyl dihydrogen phosphate?
The InChIKey is WGZIMQVWYGJESW-JWXFUTCRSA-N. The full InChI is InChI=1S/C7H16O11P2/c8-3-7(18-20(14,15)16)1-4(5(9)6(7)10)2-17-19(11,12)13/h4-6,8-10H,1-3H2,(H2,11,12,13)(H2,14,15,16)/t4-,5-,6+,7+/m1/s1.
What are the key properties of [(1R,2R,3S,4S)-2,3-dihydroxy-4-(hydroxymethyl)-4-phosphonooxycyclopentyl]methyl dihydrogen phosphate?
[(1R,2R,3S,4S)-2,3-dihydroxy-4-(hydroxymethyl)-4-phosphonooxycyclopentyl]methyl dihydrogen phosphate has a molecular weight of 338.14 g/mol, XLogP of -2.32, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4S)-2,3-dihydroxy-4-(hydroxymethyl)-4-phosphonooxycyclopentyl]methyl dihydrogen phosphate is sourced from PubChem (CID 102317623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).