1-[(3R,4S,5R)-3-azido-5-[[(cyclohexylamino)-phenoxyphosphoryl]oxymethyl]-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione

C22H29N6O7P — CID 70914785

About 1-[(3R,4S,5R)-3-azido-5-[[(cyclohexylamino)-phenoxyphosphoryl]oxymethyl]-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione

1-[(3R,4S,5R)-3-azido-5-[[(cyclohexylamino)-phenoxyphosphoryl]oxymethyl]-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 70914785) has the molecular formula C22H29N6O7P and a molecular weight of 520.48 g/mol. Its IUPAC name is 1-[(3R,4S,5R)-3-azido-5-[[(cyclohexylamino)-phenoxyphosphoryl]oxymethyl]-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(3R,4S,5R)-3-azido-5-[[(cyclohexylamino)-phenoxyphosphoryl]oxymethyl]-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 70914785
• Molecular Formula: C22H29N6O7P
• Molecular Weight: 520.48 g/mol
• Exact Mass: 520.18
• IUPAC Name: 1-[(3R,4S,5R)-3-azido-5-[[(cyclohexylamino)-phenoxyphosphoryl]oxymethyl]-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione
• SMILES: C[C@]1(N=[N+]=[N-])C(n2ccc(=O)[nH]c2=O)O[C@H](COP(=O)(NC2CCCCC2)Oc2ccccc2)[C@H]1O
• InChI: InChI=1S/C22H29N6O7P/c1-22(26-27-23)19(30)17(34-20(22)28-13-12-18(29)24-21(28)31)14-33-36(32,25-15-8-4-2-5-9-15)35-16-10-6-3-7-11-16/h3,6-7,10-13,15,17,19-20,30H,2,4-5,8-9,14H2,1H3,(H,25,32)(H,24,29,31)/t17-,19-,20?,22-,36?/m1/s1
• InChIKey: LQWNVPQNNJHIKP-VBWMDDICSA-N
• XLogP: 2.99
• TPSA: 180.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.48
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 1-[(3R,4S,5R)-3-azido-5-[[(cyclohexylamino)-phenoxyphosphoryl]oxymethyl]-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(3R,4S,5R)-3-azido-5-[[(cyclohexylamino)-phenoxyphosphoryl]oxymethyl]-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione (CID 70914785) is 1-[(3R,4S,5R)-3-azido-5-[[(cyclohexylamino)-phenoxyphosphoryl]oxymethyl]-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(3R,4S,5R)-3-azido-5-[[(cyclohexylamino)-phenoxyphosphoryl]oxymethyl]-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(3R,4S,5R)-3-azido-5-[[(cyclohexylamino)-phenoxyphosphoryl]oxymethyl]-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione is C[C@]1(N=[N+]=[N-])C(n2ccc(=O)[nH]c2=O)O[C@H](COP(=O)(NC2CCCCC2)Oc2ccccc2)[C@H]1O.

What is the InChIKey of 1-[(3R,4S,5R)-3-azido-5-[[(cyclohexylamino)-phenoxyphosphoryl]oxymethyl]-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is LQWNVPQNNJHIKP-VBWMDDICSA-N. The full InChI is InChI=1S/C22H29N6O7P/c1-22(26-27-23)19(30)17(34-20(22)28-13-12-18(29)24-21(28)31)14-33-36(32,25-15-8-4-2-5-9-15)35-16-10-6-3-7-11-16/h3,6-7,10-13,15,17,19-20,30H,2,4-5,8-9,14H2,1H3,(H,25,32)(H,24,29,31)/t17-,19-,20?,22-,36?/m1/s1.

What are the key properties of 1-[(3R,4S,5R)-3-azido-5-[[(cyclohexylamino)-phenoxyphosphoryl]oxymethyl]-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione?

1-[(3R,4S,5R)-3-azido-5-[[(cyclohexylamino)-phenoxyphosphoryl]oxymethyl]-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 520.48 g/mol, XLogP of 2.99, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4S,5R)-3-azido-5-[[(cyclohexylamino)-phenoxyphosphoryl]oxymethyl]-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 70914785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).