ethyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-propan-2-yloxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate

C30H52N7O10P — CID 70800363

About ethyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-propan-2-yloxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate

ethyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-propan-2-yloxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate (PubChem CID 70800363) has the molecular formula C30H52N7O10P and a molecular weight of 701.76 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-propan-2-yloxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-propan-2-yloxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate
• PubChem CID: 70800363
• Molecular Formula: C30H52N7O10P
• Molecular Weight: 701.76 g/mol
• Exact Mass: 701.35
• IUPAC Name: ethyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-propan-2-yloxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate
• SMILES: CCOC(=O)[C@H](CC(C)C)NP(=O)(N[C@H](CC(C)C)C(=O)OCC)OC[C@H]1O[C@@H](n2cnc3c(OC(C)C)nc(N)nc32)[C@@](C)(O)C1O
• InChI: InChI=1S/C30H52N7O10P/c1-10-43-26(39)19(12-16(3)4)35-48(42,36-20(13-17(5)6)27(40)44-11-2)45-14-21-23(38)30(9,41)28(47-21)37-15-32-22-24(37)33-29(31)34-25(22)46-18(7)8/h15-21,23,28,38,41H,10-14H2,1-9H3,(H2,31,33,34)(H2,35,36,42)/t19-,20+,21-,23?,28-,30+,48?/m1/s1
• InChIKey: LQMLJAUHBOCSOS-IJKVSZFLSA-N
• XLogP: 2.46
• TPSA: 231.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.76
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	5
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 (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-propan-2-yloxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate?

The IUPAC name of ethyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-propan-2-yloxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate (CID 70800363) is ethyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-propan-2-yloxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate.

What is the SMILES notation for ethyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-propan-2-yloxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate?

The canonical SMILES for ethyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-propan-2-yloxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate is CCOC(=O)[C@H](CC(C)C)NP(=O)(N[C@H](CC(C)C)C(=O)OCC)OC[C@H]1O[C@@H](n2cnc3c(OC(C)C)nc(N)nc32)[C@@](C)(O)C1O.

What is the InChIKey of ethyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-propan-2-yloxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate?

The InChIKey is LQMLJAUHBOCSOS-IJKVSZFLSA-N. The full InChI is InChI=1S/C30H52N7O10P/c1-10-43-26(39)19(12-16(3)4)35-48(42,36-20(13-17(5)6)27(40)44-11-2)45-14-21-23(38)30(9,41)28(47-21)37-15-32-22-24(37)33-29(31)34-25(22)46-18(7)8/h15-21,23,28,38,41H,10-14H2,1-9H3,(H2,31,33,34)(H2,35,36,42)/t19-,20+,21-,23?,28-,30+,48?/m1/s1.

What are the key properties of ethyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-propan-2-yloxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate?

ethyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-propan-2-yloxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate has a molecular weight of 701.76 g/mol, XLogP of 2.46, 18 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-propan-2-yloxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate is sourced from PubChem (CID 70800363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).