[(3aR,4R,6R,6aR)-4-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]oxathiaphosphol-6-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate

C19H25N5O13P2S — CID 100939954

About [(3aR,4R,6R,6aR)-4-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]oxathiaphosphol-6-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate

[(3aR,4R,6R,6aR)-4-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]oxathiaphosphol-6-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate (PubChem CID 100939954) has the molecular formula C19H25N5O13P2S and a molecular weight of 626.45 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]oxathiaphosphol-6-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(3aR,4R,6R,6aR)-4-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]oxathiaphosphol-6-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
• PubChem CID: 100939954
• Molecular Formula: C19H25N5O13P2S
• Molecular Weight: 626.45 g/mol
• Exact Mass: 626.06
• IUPAC Name: [(3aR,4R,6R,6aR)-4-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]oxathiaphosphol-6-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
• SMILES: Cc1cn([C@H]2C[C@H](O[32P](=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)[C@@H]4SP(=O)(O)O[C@@H]43)[C@@H](CO)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C19H25N5O13P2S/c1-8-5-24(19(28)22-16(8)26)13-4-9(10(6-25)34-13)36-38(29,30)33-7-11-14-15(40-39(31,32)37-14)17(35-11)23-3-2-12(20)21-18(23)27/h2-3,5,9-11,13-15,17,25H,4,6-7H2,1H3,(H,29,30)(H,31,32)(H2,20,21,27)(H,22,26,28)/t9-,10+,11+,13+,14+,15+,17+/m0/s1/i38+1
• InChIKey: HUMDXRXWQRCOGM-LTVPTITISA-N
• XLogP: -1.04
• TPSA: 256.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.45
LogP ≤ 5	-1.04
H-Bond Donors ≤ 5	5
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 [(3aR,4R,6R,6aR)-4-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]oxathiaphosphol-6-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate?

The IUPAC name of [(3aR,4R,6R,6aR)-4-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]oxathiaphosphol-6-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate (CID 100939954) is [(3aR,4R,6R,6aR)-4-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]oxathiaphosphol-6-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate.

What is the SMILES notation for [(3aR,4R,6R,6aR)-4-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]oxathiaphosphol-6-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate?

The canonical SMILES for [(3aR,4R,6R,6aR)-4-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]oxathiaphosphol-6-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate is Cc1cn([C@H]2C[C@H](O[32P](=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)[C@@H]4SP(=O)(O)O[C@@H]43)[C@@H](CO)O2)c(=O)[nH]c1=O.

What is the InChIKey of [(3aR,4R,6R,6aR)-4-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]oxathiaphosphol-6-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate?

The InChIKey is HUMDXRXWQRCOGM-LTVPTITISA-N. The full InChI is InChI=1S/C19H25N5O13P2S/c1-8-5-24(19(28)22-16(8)26)13-4-9(10(6-25)34-13)36-38(29,30)33-7-11-14-15(40-39(31,32)37-14)17(35-11)23-3-2-12(20)21-18(23)27/h2-3,5,9-11,13-15,17,25H,4,6-7H2,1H3,(H,29,30)(H,31,32)(H2,20,21,27)(H,22,26,28)/t9-,10+,11+,13+,14+,15+,17+/m0/s1/i38+1.

What are the key properties of [(3aR,4R,6R,6aR)-4-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]oxathiaphosphol-6-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate?

[(3aR,4R,6R,6aR)-4-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]oxathiaphosphol-6-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate has a molecular weight of 626.45 g/mol, XLogP of -1.04, 8 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4R,6R,6aR)-4-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]oxathiaphosphol-6-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 100939954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).