[(2R,3S,4R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2S,4R)-pentane-1,2,3,4,5-pentol

C14H27N3O16P2 — CID 173112645

About [(2R,3S,4R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2S,4R)-pentane-1,2,3,4,5-pentol

[(2R,3S,4R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2S,4R)-pentane-1,2,3,4,5-pentol (PubChem CID 173112645) has the molecular formula C14H27N3O16P2 and a molecular weight of 555.32 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2S,4R)-pentane-1,2,3,4,5-pentol.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2S,4R)-pentane-1,2,3,4,5-pentol
• PubChem CID: 173112645
• Molecular Formula: C14H27N3O16P2
• Molecular Weight: 555.32 g/mol
• Exact Mass: 555.09
• IUPAC Name: [(2R,3S,4R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2S,4R)-pentane-1,2,3,4,5-pentol
• SMILES: Nc1ccn([C@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1.OC[C@@H](O)C(O)[C@@H](O)CO
• InChI: InChI=1S/C9H15N3O11P2.C5H12O5/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18;6-1-3(8)5(10)4(9)2-7/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18);3-10H,1-2H2/t4-,6-,7-,8+;3-,4+,5?/m1./s1
• InChIKey: GSHCRDFUKITAOY-LRPZPXDVSA-N
• XLogP: -5.28
• TPSA: 325.04 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	555.32
LogP ≤ 5	-5.28
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2S,4R)-pentane-1,2,3,4,5-pentol?

The IUPAC name of [(2R,3S,4R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2S,4R)-pentane-1,2,3,4,5-pentol (CID 173112645) is [(2R,3S,4R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2S,4R)-pentane-1,2,3,4,5-pentol.

What is the SMILES notation for [(2R,3S,4R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2S,4R)-pentane-1,2,3,4,5-pentol?

The canonical SMILES for [(2R,3S,4R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2S,4R)-pentane-1,2,3,4,5-pentol is Nc1ccn([C@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1.OC[C@@H](O)C(O)[C@@H](O)CO.

What is the InChIKey of [(2R,3S,4R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2S,4R)-pentane-1,2,3,4,5-pentol?

The InChIKey is GSHCRDFUKITAOY-LRPZPXDVSA-N. The full InChI is InChI=1S/C9H15N3O11P2.C5H12O5/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18;6-1-3(8)5(10)4(9)2-7/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18);3-10H,1-2H2/t4-,6-,7-,8+;3-,4+,5?/m1./s1.

What are the key properties of [(2R,3S,4R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2S,4R)-pentane-1,2,3,4,5-pentol?

[(2R,3S,4R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2S,4R)-pentane-1,2,3,4,5-pentol has a molecular weight of 555.32 g/mol, XLogP of -5.28, 10 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2S,4R)-pentane-1,2,3,4,5-pentol is sourced from PubChem (CID 173112645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).