4-amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one;[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-3-methyl-2-(oxoboranylmethylideneamino)butanoate;methane;(2S)-3-methyl-2-(oxoboranylmethylideneamino)butanoic acid

C29H44B2N8O13 — CID 157153726

IUPAC4-amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one;[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-3-methyl-2-(oxoboranylmethylideneamino)butanoate;methane;(2S)-3-methyl-2-(oxoboranylmethylideneamino)butanoic acid
SMILESC.CC(C)[C@H](/N=C/B=O)C(=O)O.CC(C)[C@H](/N=C/B=O)C(=O)OC[C@H]1OC[C@@H](n2ccc(N)nc2=O)O1.Nc1ccn([C@@H]2CO[C@H](CO)O2)c(=O)n1
InChIInChI=1S/C14H19BN4O6.C8H11N3O4.C6H10BNO3.CH4/c1-8(2)12(17-7-15-22)13(20)24-6-11-23-5-10(25-11)19-4-3-9(16)18-14(19)21;9-5-1-2-11(8(13)10-5)6-4-14-7(3-12)15-6;1-4(2)5(6(9)10)8-3-7-11;/h3-4,7-8,10-12H,5-6H2,1-2H3,(H2,16,18,21);1-2,6-7,12H,3-4H2,(H2,9,10,13);3-5H,1-2H3,(H,9,10);1H4/b17-7+;;8-3+;/t10-,11-,12-;6-,7-;5-;/m000./s1
InChIKeyALOGBAIRNFZREX-PVFXTAOTSA-N
MW734.34 g/mol
LogP-1.16
Rot. Bonds13

About 4-amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one;[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-3-methyl-2-(oxoboranylmethylideneamino)butanoate;methane;(2S)-3-methyl-2-(oxoboranylmethylideneamino)butanoic acid

4-amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one;[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-3-methyl-2-(oxoboranylmethylideneamino)butanoate;methane;(2S)-3-methyl-2-(oxoboranylmethylideneamino)butanoic acid (PubChem CID 157153726) has the molecular formula C29H44B2N8O13 and a molecular weight of 734.34 g/mol. Its IUPAC name is 4-amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one;[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-3-methyl-2-(oxoboranylmethylideneamino)butanoate;methane;(2S)-3-methyl-2-(oxoboranylmethylideneamino)butanoic acid.

Molecular Properties

Compound Name4-amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one;[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-3-methyl-2-(oxoboranylmethylideneamino)butanoate;methane;(2S)-3-methyl-2-(oxoboranylmethylideneamino)butanoic acid
PubChem CID157153726
Molecular FormulaC29H44B2N8O13
Molecular Weight734.34 g/mol
Exact Mass734.32
IUPAC Name4-amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one;[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-3-methyl-2-(oxoboranylmethylideneamino)butanoate;methane;(2S)-3-methyl-2-(oxoboranylmethylideneamino)butanoic acid
SMILESC.CC(C)[C@H](/N=C/B=O)C(=O)O.CC(C)[C@H](/N=C/B=O)C(=O)OC[C@H]1OC[C@@H](n2ccc(N)nc2=O)O1.Nc1ccn([C@@H]2CO[C@H](CO)O2)c(=O)n1
InChIInChI=1S/C14H19BN4O6.C8H11N3O4.C6H10BNO3.CH4/c1-8(2)12(17-7-15-22)13(20)24-6-11-23-5-10(25-11)19-4-3-9(16)18-14(19)21;9-5-1-2-11(8(13)10-5)6-4-14-7(3-12)15-6;1-4(2)5(6(9)10)8-3-7-11;/h3-4,7-8,10-12H,5-6H2,1-2H3,(H2,16,18,21);1-2,6-7,12H,3-4H2,(H2,9,10,13);3-5H,1-2H3,(H,9,10);1H4/b17-7+;;8-3+;/t10-,11-,12-;6-,7-;5-;/m000./s1
InChIKeyALOGBAIRNFZREX-PVFXTAOTSA-N
XLogP-1.16
TPSA301.43 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.34
LogP ≤ 5-1.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 4-amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one;[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-3-methyl-2-(oxoboranylmethylideneamino)butanoate;methane;(2S)-3-methyl-2-(oxoboranylmethylideneamino)butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

[4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 2-amino-3-methylbutanoate
CID 59035728
[(4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 158417076
[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 2-methyl-3,3-diphenylpropanoate
CID 59035767
[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl propan-2-yl carbonate;2,2,2-trifluoroacetic acid
CID 157442032
4-amino-1-[2-(oxan-2-yloxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one
CID 59035820
[(4S)-4-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 2,2-diphenylacetate
CID 163774824
4-amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one;[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 2-benzylbenzoate;3-phenylbenzoic acid
CID 158643671
[(2S,4S)-4-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 59035796
[(2S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 59909231
[(3S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate
CID 58597107
[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 503022
4-amino-1-[5-(hydroxymethyl)-4-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 59552995

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one;[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-3-methyl-2-(oxoboranylmethylideneamino)butanoate;methane;(2S)-3-methyl-2-(oxoboranylmethylideneamino)butanoic acid?
The IUPAC name of 4-amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one;[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-3-methyl-2-(oxoboranylmethylideneamino)butanoate;methane;(2S)-3-methyl-2-(oxoboranylmethylideneamino)butanoic acid (CID 157153726) is 4-amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one;[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-3-methyl-2-(oxoboranylmethylideneamino)butanoate;methane;(2S)-3-methyl-2-(oxoboranylmethylideneamino)butanoic acid.
What is the SMILES notation for 4-amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one;[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-3-methyl-2-(oxoboranylmethylideneamino)butanoate;methane;(2S)-3-methyl-2-(oxoboranylmethylideneamino)butanoic acid?
The canonical SMILES for 4-amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one;[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-3-methyl-2-(oxoboranylmethylideneamino)butanoate;methane;(2S)-3-methyl-2-(oxoboranylmethylideneamino)butanoic acid is C.CC(C)[C@H](/N=C/B=O)C(=O)O.CC(C)[C@H](/N=C/B=O)C(=O)OC[C@H]1OC[C@@H](n2ccc(N)nc2=O)O1.Nc1ccn([C@@H]2CO[C@H](CO)O2)c(=O)n1.
What is the InChIKey of 4-amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one;[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-3-methyl-2-(oxoboranylmethylideneamino)butanoate;methane;(2S)-3-methyl-2-(oxoboranylmethylideneamino)butanoic acid?
The InChIKey is ALOGBAIRNFZREX-PVFXTAOTSA-N. The full InChI is InChI=1S/C14H19BN4O6.C8H11N3O4.C6H10BNO3.CH4/c1-8(2)12(17-7-15-22)13(20)24-6-11-23-5-10(25-11)19-4-3-9(16)18-14(19)21;9-5-1-2-11(8(13)10-5)6-4-14-7(3-12)15-6;1-4(2)5(6(9)10)8-3-7-11;/h3-4,7-8,10-12H,5-6H2,1-2H3,(H2,16,18,21);1-2,6-7,12H,3-4H2,(H2,9,10,13);3-5H,1-2H3,(H,9,10);1H4/b17-7+;;8-3+;/t10-,11-,12-;6-,7-;5-;/m000./s1.
What are the key properties of 4-amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one;[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-3-methyl-2-(oxoboranylmethylideneamino)butanoate;methane;(2S)-3-methyl-2-(oxoboranylmethylideneamino)butanoic acid?
4-amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one;[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-3-methyl-2-(oxoboranylmethylideneamino)butanoate;methane;(2S)-3-methyl-2-(oxoboranylmethylideneamino)butanoic acid has a molecular weight of 734.34 g/mol, XLogP of -1.16, 13 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one;[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-3-methyl-2-(oxoboranylmethylideneamino)butanoate;methane;(2S)-3-methyl-2-(oxoboranylmethylideneamino)butanoic acid is sourced from PubChem (CID 157153726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).