ethyl 2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate

C22H35N8O9P — CID 53476340

About ethyl 2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate

ethyl 2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate (PubChem CID 53476340) has the molecular formula C22H35N8O9P and a molecular weight of 586.54 g/mol. Its IUPAC name is ethyl 2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate
• PubChem CID: 53476340
• Molecular Formula: C22H35N8O9P
• Molecular Weight: 586.54 g/mol
• Exact Mass: 586.23
• IUPAC Name: ethyl 2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate
• SMILES: CCOC(=O)CNP(=O)(NCC(=O)OCC)OC[C@H]1O[C@@H](n2cnc3c(NC4CC4)nc(N)nc32)[C@](C)(O)[C@@H]1O
• InChI: InChI=1S/C22H35N8O9P/c1-4-36-14(31)8-25-40(35,26-9-15(32)37-5-2)38-10-13-17(33)22(3,34)20(39-13)30-11-24-16-18(27-12-6-7-12)28-21(23)29-19(16)30/h11-13,17,20,33-34H,4-10H2,1-3H3,(H2,25,26,35)(H3,23,27,28,29)/t13-,17-,20-,22-/m1/s1
• InChIKey: KFFMQPHLIPZVRU-LWEHPVCGSA-N
• XLogP: -0.58
• TPSA: 234.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	586.54
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate?

The IUPAC name of ethyl 2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate (CID 53476340) is ethyl 2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate.

What is the SMILES notation for ethyl 2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate?

The canonical SMILES for ethyl 2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate is CCOC(=O)CNP(=O)(NCC(=O)OCC)OC[C@H]1O[C@@H](n2cnc3c(NC4CC4)nc(N)nc32)[C@](C)(O)[C@@H]1O.

What is the InChIKey of ethyl 2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate?

The InChIKey is KFFMQPHLIPZVRU-LWEHPVCGSA-N. The full InChI is InChI=1S/C22H35N8O9P/c1-4-36-14(31)8-25-40(35,26-9-15(32)37-5-2)38-10-13-17(33)22(3,34)20(39-13)30-11-24-16-18(27-12-6-7-12)28-21(23)29-19(16)30/h11-13,17,20,33-34H,4-10H2,1-3H3,(H2,25,26,35)(H3,23,27,28,29)/t13-,17-,20-,22-/m1/s1.

What are the key properties of ethyl 2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate?

ethyl 2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate has a molecular weight of 586.54 g/mol, XLogP of -0.58, 14 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate is sourced from PubChem (CID 53476340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).