4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrimidin-2-one;hydrate

C10H15N3O5 — CID 67948808

IUPAC4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrimidin-2-one;hydrate
SMILESC=C1C(O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O.O
InChIInChI=1S/C10H13N3O4.H2O/c1-5-8(15)6(4-14)17-9(5)13-3-2-7(11)12-10(13)16;/h2-3,6,8-9,14-15H,1,4H2,(H2,11,12,16);1H2/t6-,8?,9-;/m1./s1
InChIKeyFHMWTHSTHWDDAC-LFVWUZGCSA-N
MW257.25 g/mol
LogP-2.19
Rot. Bonds2

About 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrimidin-2-one;hydrate

4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrimidin-2-one;hydrate (PubChem CID 67948808) has the molecular formula C10H15N3O5 and a molecular weight of 257.25 g/mol. Its IUPAC name is 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrimidin-2-one;hydrate.

Molecular Properties

Compound Name4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrimidin-2-one;hydrate
PubChem CID67948808
Molecular FormulaC10H15N3O5
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC Name4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrimidin-2-one;hydrate
SMILESC=C1C(O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O.O
InChIInChI=1S/C10H13N3O4.H2O/c1-5-8(15)6(4-14)17-9(5)13-3-2-7(11)12-10(13)16;/h2-3,6,8-9,14-15H,1,4H2,(H2,11,12,16);1H2/t6-,8?,9-;/m1./s1
InChIKeyFHMWTHSTHWDDAC-LFVWUZGCSA-N
XLogP-2.19
TPSA142.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 5-2.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[(2R,3Z,5R)-3-(fluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 57461739
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methylideneoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 87924119
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methylideneoxolan-2-yl]methyl butanoate
CID 15009337
[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methylideneoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 121487803
4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10586353
4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 3013211
4-amino-1-[(4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71230474
4-amino-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 23615336
2-(dimethylamino)-N-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 139622844
1-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]-2-oxopyrimidin-4-yl]-3-phenylurea
CID 139622913
sodium;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydride
CID 173204866
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 1223201

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrimidin-2-one;hydrate?
The IUPAC name of 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrimidin-2-one;hydrate (CID 67948808) is 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrimidin-2-one;hydrate.
What is the SMILES notation for 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrimidin-2-one;hydrate?
The canonical SMILES for 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrimidin-2-one;hydrate is C=C1C(O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O.O.
What is the InChIKey of 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrimidin-2-one;hydrate?
The InChIKey is FHMWTHSTHWDDAC-LFVWUZGCSA-N. The full InChI is InChI=1S/C10H13N3O4.H2O/c1-5-8(15)6(4-14)17-9(5)13-3-2-7(11)12-10(13)16;/h2-3,6,8-9,14-15H,1,4H2,(H2,11,12,16);1H2/t6-,8?,9-;/m1./s1.
What are the key properties of 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrimidin-2-one;hydrate?
4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrimidin-2-one;hydrate has a molecular weight of 257.25 g/mol, XLogP of -2.19, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrimidin-2-one;hydrate is sourced from PubChem (CID 67948808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).