[hydroxy-[[(2R,5R)-3-hydroxy-5-[2-oxo-4-(phenylmethoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid

C17H23N3O10P2 — CID 147393153

IUPAC[hydroxy-[[(2R,5R)-3-hydroxy-5-[2-oxo-4-(phenylmethoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid
SMILESO=c1nc(NOCc2ccccc2)ccn1[C@H]1CC(O)[C@@H](COP(=O)(O)CP(=O)(O)O)O1
InChIInChI=1S/C17H23N3O10P2/c21-13-8-16(30-14(13)10-29-32(26,27)11-31(23,24)25)20-7-6-15(18-17(20)22)19-28-9-12-4-2-1-3-5-12/h1-7,13-14,16,21H,8-11H2,(H,26,27)(H,18,19,22)(H2,23,24,25)/t13?,14-,16-/m1/s1
InChIKeyDNGZCFZDXJGLBY-IGLHTZBQSA-N
MW491.33 g/mol
LogP0.77
Rot. Bonds10

About [hydroxy-[[(2R,5R)-3-hydroxy-5-[2-oxo-4-(phenylmethoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid

[hydroxy-[[(2R,5R)-3-hydroxy-5-[2-oxo-4-(phenylmethoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid (PubChem CID 147393153) has the molecular formula C17H23N3O10P2 and a molecular weight of 491.33 g/mol. Its IUPAC name is [hydroxy-[[(2R,5R)-3-hydroxy-5-[2-oxo-4-(phenylmethoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[hydroxy-[[(2R,5R)-3-hydroxy-5-[2-oxo-4-(phenylmethoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid
PubChem CID147393153
Molecular FormulaC17H23N3O10P2
Molecular Weight491.33 g/mol
Exact Mass491.09
IUPAC Name[hydroxy-[[(2R,5R)-3-hydroxy-5-[2-oxo-4-(phenylmethoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid
SMILESO=c1nc(NOCc2ccccc2)ccn1[C@H]1CC(O)[C@@H](COP(=O)(O)CP(=O)(O)O)O1
InChIInChI=1S/C17H23N3O10P2/c21-13-8-16(30-14(13)10-29-32(26,27)11-31(23,24)25)20-7-6-15(18-17(20)22)19-28-9-12-4-2-1-3-5-12/h1-7,13-14,16,21H,8-11H2,(H,26,27)(H,18,19,22)(H2,23,24,25)/t13?,14-,16-/m1/s1
InChIKeyDNGZCFZDXJGLBY-IGLHTZBQSA-N
XLogP0.77
TPSA189.67 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.33
LogP ≤ 50.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 153405657
[[(2R,5R)-3,4-dihydroxy-5-[2-oxo-4-[[4-(trifluoromethyl)phenyl]methoxyamino]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 147136815
N-[1-[(2R,4S,5R)-4-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 102169154
benzyl N-[1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy-[hydroxy(phenylmethoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 89327375
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[(3-methoxycarbonylphenyl)methoxyamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 164618603
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(phenylmethoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 53308272
bis(N,N-diethylethanamine);[[(2R,3S,4R,5R)-5-[4-[(3-fluorophenyl)methoxyamino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 164616826
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid;azane
CID 25128801
bis(N,N-diethylethanamine);[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[(4-methoxycarbonylphenyl)methoxyamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 164625770
[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 624
[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydrate
CID 71317334
[[(2R,3S,5R)-5-[4-(ethylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 102439180

Frequently Asked Questions

What is the IUPAC name of [hydroxy-[[(2R,5R)-3-hydroxy-5-[2-oxo-4-(phenylmethoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid?
The IUPAC name of [hydroxy-[[(2R,5R)-3-hydroxy-5-[2-oxo-4-(phenylmethoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid (CID 147393153) is [hydroxy-[[(2R,5R)-3-hydroxy-5-[2-oxo-4-(phenylmethoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid.
What is the SMILES notation for [hydroxy-[[(2R,5R)-3-hydroxy-5-[2-oxo-4-(phenylmethoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid?
The canonical SMILES for [hydroxy-[[(2R,5R)-3-hydroxy-5-[2-oxo-4-(phenylmethoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid is O=c1nc(NOCc2ccccc2)ccn1[C@H]1CC(O)[C@@H](COP(=O)(O)CP(=O)(O)O)O1.
What is the InChIKey of [hydroxy-[[(2R,5R)-3-hydroxy-5-[2-oxo-4-(phenylmethoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid?
The InChIKey is DNGZCFZDXJGLBY-IGLHTZBQSA-N. The full InChI is InChI=1S/C17H23N3O10P2/c21-13-8-16(30-14(13)10-29-32(26,27)11-31(23,24)25)20-7-6-15(18-17(20)22)19-28-9-12-4-2-1-3-5-12/h1-7,13-14,16,21H,8-11H2,(H,26,27)(H,18,19,22)(H2,23,24,25)/t13?,14-,16-/m1/s1.
What are the key properties of [hydroxy-[[(2R,5R)-3-hydroxy-5-[2-oxo-4-(phenylmethoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid?
[hydroxy-[[(2R,5R)-3-hydroxy-5-[2-oxo-4-(phenylmethoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid has a molecular weight of 491.33 g/mol, XLogP of 0.77, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-[[(2R,5R)-3-hydroxy-5-[2-oxo-4-(phenylmethoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid is sourced from PubChem (CID 147393153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).