benzyl 2-amino-5-[[amino-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyamino]methylidene]amino]pentanoate

C22H32N7O10P — CID 140532331

IUPACbenzyl 2-amino-5-[[amino-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyamino]methylidene]amino]pentanoate
SMILESN/C(=N\CCCC(N)C(=O)OCc1ccccc1)NOP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H32N7O10P/c23-14(20(32)36-11-13-5-2-1-3-6-13)7-4-9-26-21(25)28-39-40(34,35)37-12-15-17(30)18(31)19(38-15)29-10-8-16(24)27-22(29)33/h1-3,5-6,8,10,14-15,17-19,30-31H,4,7,9,11-12,23H2,(H,34,35)(H2,24,27,33)(H3,25,26,28)/t14?,15-,17-,18-,19-/m1/s1
InChIKeyGGLVAQILTZQWKP-CYPDFVBJSA-N
MW585.51 g/mol
LogP-1.75
Rot. Bonds13

About benzyl 2-amino-5-[[amino-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyamino]methylidene]amino]pentanoate

benzyl 2-amino-5-[[amino-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyamino]methylidene]amino]pentanoate (PubChem CID 140532331) has the molecular formula C22H32N7O10P and a molecular weight of 585.51 g/mol. Its IUPAC name is benzyl 2-amino-5-[[amino-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyamino]methylidene]amino]pentanoate.

Molecular Properties

Compound Namebenzyl 2-amino-5-[[amino-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyamino]methylidene]amino]pentanoate
PubChem CID140532331
Molecular FormulaC22H32N7O10P
Molecular Weight585.51 g/mol
Exact Mass585.19
IUPAC Namebenzyl 2-amino-5-[[amino-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyamino]methylidene]amino]pentanoate
SMILESN/C(=N\CCCC(N)C(=O)OCc1ccccc1)NOP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H32N7O10P/c23-14(20(32)36-11-13-5-2-1-3-6-13)7-4-9-26-21(25)28-39-40(34,35)37-12-15-17(30)18(31)19(38-15)29-10-8-16(24)27-22(29)33/h1-3,5-6,8,10,14-15,17-19,30-31H,4,7,9,11-12,23H2,(H,34,35)(H2,24,27,33)(H3,25,26,28)/t14?,15-,17-,18-,19-/m1/s1
InChIKeyGGLVAQILTZQWKP-CYPDFVBJSA-N
XLogP-1.75
TPSA269.09 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500585.51
LogP ≤ 5-1.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze benzyl 2-amino-5-[[amino-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyamino]methylidene]amino]pentanoate with MolForge

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Related Compounds

benzyl 2-[[5-[[amino-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyamino]methylidene]amino]-2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pentanoyl]amino]-3-methylpentanoate
CID 140532356
benzyl 2-[[5-[[amino-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-3-methylbutanoate
CID 140532295
[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzyl hydrogen phosphate
CID 59007624
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid
CID 51001503
4-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxybutanoic acid
CID 13255596
[(2R,3R,5R)-5-(4-(15N)azanyl-2-oxo(2,4,5,6-13C4,1,3-15N2)pyrimidin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494410
[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 171699509
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylacetate
CID 54550245
D-Cytidine 5'-monophosphate disodium salt
CID 66820829
[[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171699329
[[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 174935633
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [3-(2-hydroxyethoxy)propanoylamino] hydrogen phosphate
CID 140531723

Frequently Asked Questions

What is the IUPAC name of benzyl 2-amino-5-[[amino-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyamino]methylidene]amino]pentanoate?
The IUPAC name of benzyl 2-amino-5-[[amino-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyamino]methylidene]amino]pentanoate (CID 140532331) is benzyl 2-amino-5-[[amino-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyamino]methylidene]amino]pentanoate.
What is the SMILES notation for benzyl 2-amino-5-[[amino-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyamino]methylidene]amino]pentanoate?
The canonical SMILES for benzyl 2-amino-5-[[amino-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyamino]methylidene]amino]pentanoate is N/C(=N\CCCC(N)C(=O)OCc1ccccc1)NOP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of benzyl 2-amino-5-[[amino-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyamino]methylidene]amino]pentanoate?
The InChIKey is GGLVAQILTZQWKP-CYPDFVBJSA-N. The full InChI is InChI=1S/C22H32N7O10P/c23-14(20(32)36-11-13-5-2-1-3-6-13)7-4-9-26-21(25)28-39-40(34,35)37-12-15-17(30)18(31)19(38-15)29-10-8-16(24)27-22(29)33/h1-3,5-6,8,10,14-15,17-19,30-31H,4,7,9,11-12,23H2,(H,34,35)(H2,24,27,33)(H3,25,26,28)/t14?,15-,17-,18-,19-/m1/s1.
What are the key properties of benzyl 2-amino-5-[[amino-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyamino]methylidene]amino]pentanoate?
benzyl 2-amino-5-[[amino-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyamino]methylidene]amino]pentanoate has a molecular weight of 585.51 g/mol, XLogP of -1.75, 13 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-amino-5-[[amino-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyamino]methylidene]amino]pentanoate is sourced from PubChem (CID 140532331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).