(3S)-3-[[[(3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]amino]butan-2-one

C25H34N7O8P — CID 90307059

About (3S)-3-[[[(3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]amino]butan-2-one

(3S)-3-[[[(3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]amino]butan-2-one (PubChem CID 90307059) has the molecular formula C25H34N7O8P and a molecular weight of 591.56 g/mol. Its IUPAC name is (3S)-3-[[[(3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]amino]butan-2-one.

Molecular Properties

• Compound Name: (3S)-3-[[[(3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]amino]butan-2-one
• PubChem CID: 90307059
• Molecular Formula: C25H34N7O8P
• Molecular Weight: 591.56 g/mol
• Exact Mass: 591.22
• IUPAC Name: (3S)-3-[[[(3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]amino]butan-2-one
• SMILES: CC(=O)CCc1ccccc1OP(=O)(N[C@@H](C)C(C)=O)OCC1O[C@@H](n2cnc3c(N)nc(N)nc32)[C@](C)(O)[C@@H]1O
• InChI: InChI=1S/C25H34N7O8P/c1-13(33)9-10-16-7-5-6-8-17(16)40-41(37,31-14(2)15(3)34)38-11-18-20(35)25(4,36)23(39-18)32-12-28-19-21(26)29-24(27)30-22(19)32/h5-8,12,14,18,20,23,35-36H,9-11H2,1-4H3,(H,31,37)(H4,26,27,29,30)/t14-,18?,20+,23+,25+,41?/m0/s1
• InChIKey: LGNPHTUFHPMCGN-SBNJOKCKSA-N
• XLogP: 1.29
• TPSA: 227.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.56
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[[(3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]amino]butan-2-one?

The IUPAC name of (3S)-3-[[[(3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]amino]butan-2-one (CID 90307059) is (3S)-3-[[[(3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]amino]butan-2-one.

What is the SMILES notation for (3S)-3-[[[(3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]amino]butan-2-one?

The canonical SMILES for (3S)-3-[[[(3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]amino]butan-2-one is CC(=O)CCc1ccccc1OP(=O)(N[C@@H](C)C(C)=O)OCC1O[C@@H](n2cnc3c(N)nc(N)nc32)[C@](C)(O)[C@@H]1O.

What is the InChIKey of (3S)-3-[[[(3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]amino]butan-2-one?

The InChIKey is LGNPHTUFHPMCGN-SBNJOKCKSA-N. The full InChI is InChI=1S/C25H34N7O8P/c1-13(33)9-10-16-7-5-6-8-17(16)40-41(37,31-14(2)15(3)34)38-11-18-20(35)25(4,36)23(39-18)32-12-28-19-21(26)29-24(27)30-22(19)32/h5-8,12,14,18,20,23,35-36H,9-11H2,1-4H3,(H,31,37)(H4,26,27,29,30)/t14-,18?,20+,23+,25+,41?/m0/s1.

What are the key properties of (3S)-3-[[[(3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]amino]butan-2-one?

(3S)-3-[[[(3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]amino]butan-2-one has a molecular weight of 591.56 g/mol, XLogP of 1.29, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[[(3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]amino]butan-2-one is sourced from PubChem (CID 90307059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).