ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C22H30N7O8P — CID 118735755

IUPACethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(N)nc32)[C@](C)(O)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C22H30N7O8P/c1-4-34-19(31)12(2)28-38(33,37-13-8-6-5-7-9-13)35-10-14-16(30)22(3,32)20(36-14)29-11-25-15-17(23)26-21(24)27-18(15)29/h5-9,11-12,14,16,20,30,32H,4,10H2,1-3H3,(H,28,33)(H4,23,24,26,27)/t12-,14+,16+,20+,22+,38?/m0/s1
InChIKeyKRZCISOPODLRMT-ONZINJAMSA-N
MW551.50 g/mol
LogP0.74
Rot. Bonds10

About ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 118735755) has the molecular formula C22H30N7O8P and a molecular weight of 551.50 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID118735755
Molecular FormulaC22H30N7O8P
Molecular Weight551.50 g/mol
Exact Mass551.19
IUPAC Nameethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(N)nc32)[C@](C)(O)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C22H30N7O8P/c1-4-34-19(31)12(2)28-38(33,37-13-8-6-5-7-9-13)35-10-14-16(30)22(3,32)20(36-14)29-11-25-15-17(23)26-21(24)27-18(15)29/h5-9,11-12,14,16,20,30,32H,4,10H2,1-3H3,(H,28,33)(H4,23,24,26,27)/t12-,14+,16+,20+,22+,38?/m0/s1
InChIKeyKRZCISOPODLRMT-ONZINJAMSA-N
XLogP0.74
TPSA219.19 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.50
LogP ≤ 50.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 118735755) is ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(N)nc32)[C@](C)(O)[C@@H]1O)Oc1ccccc1.
What is the InChIKey of ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is KRZCISOPODLRMT-ONZINJAMSA-N. The full InChI is InChI=1S/C22H30N7O8P/c1-4-34-19(31)12(2)28-38(33,37-13-8-6-5-7-9-13)35-10-14-16(30)22(3,32)20(36-14)29-11-25-15-17(23)26-21(24)27-18(15)29/h5-9,11-12,14,16,20,30,32H,4,10H2,1-3H3,(H,28,33)(H4,23,24,26,27)/t12-,14+,16+,20+,22+,38?/m0/s1.
What are the key properties of ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 551.50 g/mol, XLogP of 0.74, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 118735755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).