heptan-2-yl (2S)-2-[[[(3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-chlorophosphoryl]amino]propanoate

C22H36ClN6O8P — CID 144698051

About heptan-2-yl (2S)-2-[[[(3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-chlorophosphoryl]amino]propanoate

heptan-2-yl (2S)-2-[[[(3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-chlorophosphoryl]amino]propanoate (PubChem CID 144698051) has the molecular formula C22H36ClN6O8P and a molecular weight of 578.99 g/mol. Its IUPAC name is heptan-2-yl (2S)-2-[[[(3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-chlorophosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: heptan-2-yl (2S)-2-[[[(3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-chlorophosphoryl]amino]propanoate
• PubChem CID: 144698051
• Molecular Formula: C22H36ClN6O8P
• Molecular Weight: 578.99 g/mol
• Exact Mass: 578.20
• IUPAC Name: heptan-2-yl (2S)-2-[[[(3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-chlorophosphoryl]amino]propanoate
• SMILES: CCCCCC(C)OC(=O)[C@H](C)NP(=O)(Cl)OCC1OC(n2cnc3c(OC)nc(N)nc32)[C@](C)(O)[C@@H]1O
• InChI: InChI=1S/C22H36ClN6O8P/c1-6-7-8-9-12(2)36-19(31)13(3)28-38(23,33)35-10-14-16(30)22(4,32)20(37-14)29-11-25-15-17(29)26-21(24)27-18(15)34-5/h11-14,16,20,30,32H,6-10H2,1-5H3,(H,28,33)(H2,24,26,27)/t12?,13-,14?,16+,20?,22+,38?/m0/s1
• InChIKey: YPGCIDRGXZIWFO-NXOWWUADSA-N
• XLogP: 2.28
• TPSA: 193.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.99
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of heptan-2-yl (2S)-2-[[[(3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-chlorophosphoryl]amino]propanoate?

The IUPAC name of heptan-2-yl (2S)-2-[[[(3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-chlorophosphoryl]amino]propanoate (CID 144698051) is heptan-2-yl (2S)-2-[[[(3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-chlorophosphoryl]amino]propanoate.

What is the SMILES notation for heptan-2-yl (2S)-2-[[[(3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-chlorophosphoryl]amino]propanoate?

The canonical SMILES for heptan-2-yl (2S)-2-[[[(3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-chlorophosphoryl]amino]propanoate is CCCCCC(C)OC(=O)[C@H](C)NP(=O)(Cl)OCC1OC(n2cnc3c(OC)nc(N)nc32)[C@](C)(O)[C@@H]1O.

What is the InChIKey of heptan-2-yl (2S)-2-[[[(3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-chlorophosphoryl]amino]propanoate?

The InChIKey is YPGCIDRGXZIWFO-NXOWWUADSA-N. The full InChI is InChI=1S/C22H36ClN6O8P/c1-6-7-8-9-12(2)36-19(31)13(3)28-38(23,33)35-10-14-16(30)22(4,32)20(37-14)29-11-25-15-17(29)26-21(24)27-18(15)34-5/h11-14,16,20,30,32H,6-10H2,1-5H3,(H,28,33)(H2,24,26,27)/t12?,13-,14?,16+,20?,22+,38?/m0/s1.

What are the key properties of heptan-2-yl (2S)-2-[[[(3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-chlorophosphoryl]amino]propanoate?

heptan-2-yl (2S)-2-[[[(3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-chlorophosphoryl]amino]propanoate has a molecular weight of 578.99 g/mol, XLogP of 2.28, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for heptan-2-yl (2S)-2-[[[(3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-chlorophosphoryl]amino]propanoate is sourced from PubChem (CID 144698051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).