[(2R,5R)-5-[4-(diaminomethylideneamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

C10H16N5O7P — CID 163654194

IUPAC[(2R,5R)-5-[4-(diaminomethylideneamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESNC(N)=Nc1ccn([C@H]2CC(O)[C@@H](COP(=O)(O)O)O2)c(=O)n1
InChIInChI=1S/C10H16N5O7P/c11-9(12)13-7-1-2-15(10(17)14-7)8-3-5(16)6(22-8)4-21-23(18,19)20/h1-2,5-6,8,16H,3-4H2,(H2,18,19,20)(H4,11,12,13,14,17)/t5?,6-,8-/m1/s1
InChIKeyIOTNOWHSVSQDIC-KYVYOHOSSA-N
MW349.24 g/mol
LogP-2.09
Rot. Bonds5

About [(2R,5R)-5-[4-(diaminomethylideneamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,5R)-5-[4-(diaminomethylideneamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 163654194) has the molecular formula C10H16N5O7P and a molecular weight of 349.24 g/mol. Its IUPAC name is [(2R,5R)-5-[4-(diaminomethylideneamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,5R)-5-[4-(diaminomethylideneamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID163654194
Molecular FormulaC10H16N5O7P
Molecular Weight349.24 g/mol
Exact Mass349.08
IUPAC Name[(2R,5R)-5-[4-(diaminomethylideneamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESNC(N)=Nc1ccn([C@H]2CC(O)[C@@H](COP(=O)(O)O)O2)c(=O)n1
InChIInChI=1S/C10H16N5O7P/c11-9(12)13-7-1-2-15(10(17)14-7)8-3-5(16)6(22-8)4-21-23(18,19)20/h1-2,5-6,8,16H,3-4H2,(H2,18,19,20)(H4,11,12,13,14,17)/t5?,6-,8-/m1/s1
InChIKeyIOTNOWHSVSQDIC-KYVYOHOSSA-N
XLogP-2.09
TPSA195.51 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.24
LogP ≤ 5-2.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[[(3R,5R)-5-[4-(diaminomethylideneamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174005573
[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,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl phosphate
CID 25323089
[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 153405657
4-amino-1-[(2R,4S,5R)-5-[[amino(hydroxy)phosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 67722276
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid;azane
CID 25128801
[[5-(4-aminooxy-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 170014744
diazanium;[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate
CID 158134154
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hypobromite
CID 57150003
[(2R,3S,5R)-3-hydroxy-5-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 101254816
1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(1-morpholin-4-ylethylideneamino)pyrimidin-2-one
CID 118494877

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-[4-(diaminomethylideneamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,5R)-5-[4-(diaminomethylideneamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 163654194) is [(2R,5R)-5-[4-(diaminomethylideneamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,5R)-5-[4-(diaminomethylideneamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,5R)-5-[4-(diaminomethylideneamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is NC(N)=Nc1ccn([C@H]2CC(O)[C@@H](COP(=O)(O)O)O2)c(=O)n1.
What is the InChIKey of [(2R,5R)-5-[4-(diaminomethylideneamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is IOTNOWHSVSQDIC-KYVYOHOSSA-N. The full InChI is InChI=1S/C10H16N5O7P/c11-9(12)13-7-1-2-15(10(17)14-7)8-3-5(16)6(22-8)4-21-23(18,19)20/h1-2,5-6,8,16H,3-4H2,(H2,18,19,20)(H4,11,12,13,14,17)/t5?,6-,8-/m1/s1.
What are the key properties of [(2R,5R)-5-[4-(diaminomethylideneamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,5R)-5-[4-(diaminomethylideneamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 349.24 g/mol, XLogP of -2.09, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-[4-(diaminomethylideneamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 163654194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).