4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-3-methyl-5-[[[[(2S)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one

C21H29N4O8P — CID 59367500

About 4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-3-methyl-5-[[[[(2S)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-3-methyl-5-[[[[(2S)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one (PubChem CID 59367500) has the molecular formula C21H29N4O8P and a molecular weight of 496.46 g/mol. Its IUPAC name is 4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-3-methyl-5-[[[[(2S)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-3-methyl-5-[[[[(2S)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one
• PubChem CID: 59367500
• Molecular Formula: C21H29N4O8P
• Molecular Weight: 496.46 g/mol
• Exact Mass: 496.17
• IUPAC Name: 4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-3-methyl-5-[[[[(2S)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one
• SMILES: CC(=O)[C@H](C)NP(=O)(OCc1ccccc1)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O
• InChI: InChI=1S/C21H29N4O8P/c1-13(14(2)26)24-34(30,31-11-15-7-5-4-6-8-15)32-12-16-18(27)21(3,29)19(33-16)25-10-9-17(22)23-20(25)28/h4-10,13,16,18-19,27,29H,11-12H2,1-3H3,(H,24,30)(H2,22,23,28)/t13-,16+,18+,19+,21+,34?/m0/s1
• InChIKey: KBJTUUUEYIRSCZ-XAEDPNTOSA-N
• XLogP: 0.74
• TPSA: 175.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.46
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-3-methyl-5-[[[[(2S)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one?

The IUPAC name of 4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-3-methyl-5-[[[[(2S)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one (CID 59367500) is 4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-3-methyl-5-[[[[(2S)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one.

What is the SMILES notation for 4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-3-methyl-5-[[[[(2S)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one?

The canonical SMILES for 4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-3-methyl-5-[[[[(2S)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one is CC(=O)[C@H](C)NP(=O)(OCc1ccccc1)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O.

What is the InChIKey of 4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-3-methyl-5-[[[[(2S)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one?

The InChIKey is KBJTUUUEYIRSCZ-XAEDPNTOSA-N. The full InChI is InChI=1S/C21H29N4O8P/c1-13(14(2)26)24-34(30,31-11-15-7-5-4-6-8-15)32-12-16-18(27)21(3,29)19(33-16)25-10-9-17(22)23-20(25)28/h4-10,13,16,18-19,27,29H,11-12H2,1-3H3,(H,24,30)(H2,22,23,28)/t13-,16+,18+,19+,21+,34?/m0/s1.

What are the key properties of 4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-3-methyl-5-[[[[(2S)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one?

4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-3-methyl-5-[[[[(2S)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one has a molecular weight of 496.46 g/mol, XLogP of 0.74, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-3-methyl-5-[[[[(2S)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 59367500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).