[(4R,5R)-3,4-dihydroxy-5-[5-(N'-hydroxycarbamimidoyl)-4-(3-methylbutylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl dihydrogen phosphate

C17H27N6O8P — CID 59583606

About [(4R,5R)-3,4-dihydroxy-5-[5-(N'-hydroxycarbamimidoyl)-4-(3-methylbutylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl dihydrogen phosphate

[(4R,5R)-3,4-dihydroxy-5-[5-(N'-hydroxycarbamimidoyl)-4-(3-methylbutylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 59583606) has the molecular formula C17H27N6O8P and a molecular weight of 474.41 g/mol. Its IUPAC name is [(4R,5R)-3,4-dihydroxy-5-[5-(N'-hydroxycarbamimidoyl)-4-(3-methylbutylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(4R,5R)-3,4-dihydroxy-5-[5-(N'-hydroxycarbamimidoyl)-4-(3-methylbutylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 59583606
• Molecular Formula: C17H27N6O8P
• Molecular Weight: 474.41 g/mol
• Exact Mass: 474.16
• IUPAC Name: [(4R,5R)-3,4-dihydroxy-5-[5-(N'-hydroxycarbamimidoyl)-4-(3-methylbutylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl dihydrogen phosphate
• SMILES: CC(C)CCNc1ncnc2c1c(C(N)=NO)cn2[C@@H]1OC(COP(=O)(O)O)C(O)[C@H]1O
• InChI: InChI=1S/C17H27N6O8P/c1-8(2)3-4-19-15-11-9(14(18)22-26)5-23(16(11)21-7-20-15)17-13(25)12(24)10(31-17)6-30-32(27,28)29/h5,7-8,10,12-13,17,24-26H,3-4,6H2,1-2H3,(H2,18,22)(H,19,20,21)(H2,27,28,29)/t10?,12?,13-,17-/m1/s1
• InChIKey: PFVYSEBSRHADJY-MXUAARBISA-N
• XLogP: -0.29
• TPSA: 217.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	474.41
LogP ≤ 5	-0.29
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-3,4-dihydroxy-5-[5-(N'-hydroxycarbamimidoyl)-4-(3-methylbutylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [(4R,5R)-3,4-dihydroxy-5-[5-(N'-hydroxycarbamimidoyl)-4-(3-methylbutylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl dihydrogen phosphate (CID 59583606) is [(4R,5R)-3,4-dihydroxy-5-[5-(N'-hydroxycarbamimidoyl)-4-(3-methylbutylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [(4R,5R)-3,4-dihydroxy-5-[5-(N'-hydroxycarbamimidoyl)-4-(3-methylbutylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for [(4R,5R)-3,4-dihydroxy-5-[5-(N'-hydroxycarbamimidoyl)-4-(3-methylbutylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl dihydrogen phosphate is CC(C)CCNc1ncnc2c1c(C(N)=NO)cn2[C@@H]1OC(COP(=O)(O)O)C(O)[C@H]1O.

What is the InChIKey of [(4R,5R)-3,4-dihydroxy-5-[5-(N'-hydroxycarbamimidoyl)-4-(3-methylbutylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl dihydrogen phosphate?

The InChIKey is PFVYSEBSRHADJY-MXUAARBISA-N. The full InChI is InChI=1S/C17H27N6O8P/c1-8(2)3-4-19-15-11-9(14(18)22-26)5-23(16(11)21-7-20-15)17-13(25)12(24)10(31-17)6-30-32(27,28)29/h5,7-8,10,12-13,17,24-26H,3-4,6H2,1-2H3,(H2,18,22)(H,19,20,21)(H2,27,28,29)/t10?,12?,13-,17-/m1/s1.

What are the key properties of [(4R,5R)-3,4-dihydroxy-5-[5-(N'-hydroxycarbamimidoyl)-4-(3-methylbutylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl dihydrogen phosphate?

[(4R,5R)-3,4-dihydroxy-5-[5-(N'-hydroxycarbamimidoyl)-4-(3-methylbutylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 474.41 g/mol, XLogP of -0.29, 9 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5R)-3,4-dihydroxy-5-[5-(N'-hydroxycarbamimidoyl)-4-(3-methylbutylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 59583606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).