(2R,4S,5R,6R)-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4,5-dihydroxyoxane-2-carboxylate

C20H28N3O17P-2 — CID 172879905

About (2R,4S,5R,6R)-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4,5-dihydroxyoxane-2-carboxylate

(2R,4S,5R,6R)-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4,5-dihydroxyoxane-2-carboxylate (PubChem CID 172879905) has the molecular formula C20H28N3O17P-2 and a molecular weight of 613.42 g/mol. Its IUPAC name is (2R,4S,5R,6R)-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4,5-dihydroxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: (2R,4S,5R,6R)-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4,5-dihydroxyoxane-2-carboxylate
• PubChem CID: 172879905
• Molecular Formula: C20H28N3O17P-2
• Molecular Weight: 613.42 g/mol
• Exact Mass: 613.12
• IUPAC Name: (2R,4S,5R,6R)-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4,5-dihydroxyoxane-2-carboxylate
• SMILES: CC(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)(C(=O)[O-])C[C@H](O)[C@H]1O
• InChI: InChI=1S/C20H30N3O17P/c1-7(24)36-5-9(26)13(28)16-12(27)8(25)4-20(39-16,18(31)32)40-41(34,35)37-6-10-14(29)15(30)17(38-10)23-3-2-11(21)22-19(23)33/h2-3,8-10,12-17,25-30H,4-6H2,1H3,(H,31,32)(H,34,35)(H2,21,22,33)/p-2/t8-,9+,10+,12+,13+,14+,15+,16+,17+,20+/m0/s1
• InChIKey: RGDIFZLLNHFKBM-BILDWYJOSA-L
• XLogP: -6.81
• TPSA: 325.77 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	613.42
LogP ≤ 5	-6.81
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4,5-dihydroxyoxane-2-carboxylate?

The IUPAC name of (2R,4S,5R,6R)-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4,5-dihydroxyoxane-2-carboxylate (CID 172879905) is (2R,4S,5R,6R)-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4,5-dihydroxyoxane-2-carboxylate.

What is the SMILES notation for (2R,4S,5R,6R)-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4,5-dihydroxyoxane-2-carboxylate?

The canonical SMILES for (2R,4S,5R,6R)-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4,5-dihydroxyoxane-2-carboxylate is CC(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)(C(=O)[O-])C[C@H](O)[C@H]1O.

What is the InChIKey of (2R,4S,5R,6R)-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4,5-dihydroxyoxane-2-carboxylate?

The InChIKey is RGDIFZLLNHFKBM-BILDWYJOSA-L. The full InChI is InChI=1S/C20H30N3O17P/c1-7(24)36-5-9(26)13(28)16-12(27)8(25)4-20(39-16,18(31)32)40-41(34,35)37-6-10-14(29)15(30)17(38-10)23-3-2-11(21)22-19(23)33/h2-3,8-10,12-17,25-30H,4-6H2,1H3,(H,31,32)(H,34,35)(H2,21,22,33)/p-2/t8-,9+,10+,12+,13+,14+,15+,16+,17+,20+/m0/s1.

What are the key properties of (2R,4S,5R,6R)-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4,5-dihydroxyoxane-2-carboxylate?

(2R,4S,5R,6R)-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4,5-dihydroxyoxane-2-carboxylate has a molecular weight of 613.42 g/mol, XLogP of -6.81, 11 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6R)-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4,5-dihydroxyoxane-2-carboxylate is sourced from PubChem (CID 172879905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).