[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-phosphonooxymethyl]oxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate

C28H37N11O15P2 — CID 57359090

About [5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-phosphonooxymethyl]oxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate

[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-phosphonooxymethyl]oxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate (PubChem CID 57359090) has the molecular formula C28H37N11O15P2 and a molecular weight of 829.61 g/mol. Its IUPAC name is [5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-phosphonooxymethyl]oxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-phosphonooxymethyl]oxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 57359090
• Molecular Formula: C28H37N11O15P2
• Molecular Weight: 829.61 g/mol
• Exact Mass: 829.19
• IUPAC Name: [5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-phosphonooxymethyl]oxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
• SMILES: Cc1cn(C2CC(N=[N+]=[N-])C(C(OP(=O)(O)O)C3CC(n4ccc(N)nc4=O)OC3COP(=O)(O)OCC3CCC(n4ccc(N)nc4=O)O3)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C28H37N11O15P2/c1-13-10-39(28(43)34-25(13)40)22-9-16(35-36-31)24(53-22)23(54-55(44,45)46)15-8-21(38-7-5-19(30)33-27(38)42)52-17(15)12-50-56(47,48)49-11-14-2-3-20(51-14)37-6-4-18(29)32-26(37)41/h4-7,10,14-17,20-24H,2-3,8-9,11-12H2,1H3,(H,47,48)(H2,29,32,41)(H2,30,33,42)(H,34,40,43)(H2,44,45,46)
• InChIKey: HYNNPWQVKNISBO-UHFFFAOYSA-N
• XLogP: -0.32
• TPSA: 375.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.61
LogP ≤ 5	-0.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-phosphonooxymethyl]oxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-phosphonooxymethyl]oxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate (CID 57359090) is [5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-phosphonooxymethyl]oxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-phosphonooxymethyl]oxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-phosphonooxymethyl]oxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate is Cc1cn(C2CC(N=[N+]=[N-])C(C(OP(=O)(O)O)C3CC(n4ccc(N)nc4=O)OC3COP(=O)(O)OCC3CCC(n4ccc(N)nc4=O)O3)O2)c(=O)[nH]c1=O.

What is the InChIKey of [5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-phosphonooxymethyl]oxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is HYNNPWQVKNISBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N11O15P2/c1-13-10-39(28(43)34-25(13)40)22-9-16(35-36-31)24(53-22)23(54-55(44,45)46)15-8-21(38-7-5-19(30)33-27(38)42)52-17(15)12-50-56(47,48)49-11-14-2-3-20(51-14)37-6-4-18(29)32-26(37)41/h4-7,10,14-17,20-24H,2-3,8-9,11-12H2,1H3,(H,47,48)(H2,29,32,41)(H2,30,33,42)(H,34,40,43)(H2,44,45,46).

What are the key properties of [5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-phosphonooxymethyl]oxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?

[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-phosphonooxymethyl]oxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 829.61 g/mol, XLogP of -0.32, 14 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-phosphonooxymethyl]oxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 57359090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).