4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2-hydroxy-1-methylindol-3-yl)iminothiourea;hydrate

C29H38N12O11S — CID 173310249

IUPAC4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2-hydroxy-1-methylindol-3-yl)iminothiourea;hydrate
SMILESCn1c(O)c(/N=N/C(N)=S)c2ccccc21.Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O.O
InChIInChI=1S/C10H13N5O4.C10H10N4OS.C9H13N3O5.H2O/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;1-14-7-5-3-2-4-6(7)8(9(14)15)12-13-10(11)16;10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8;/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13);2-5,15H,1H3,(H2,11,16);1-2,4,6-8,13-15H,3H2,(H2,10,11,16);1H2/b;13-12+;;/t4-,6-,7+,10-;;4-,6-,7+,8-;/m1.1./s1
InChIKeyHDIGJABSWGJMQV-QHGDPGFRSA-N
MW762.76 g/mol
LogP-3.16
Rot. Bonds5

About 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2-hydroxy-1-methylindol-3-yl)iminothiourea;hydrate

4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2-hydroxy-1-methylindol-3-yl)iminothiourea;hydrate (PubChem CID 173310249) has the molecular formula C29H38N12O11S and a molecular weight of 762.76 g/mol. Its IUPAC name is 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2-hydroxy-1-methylindol-3-yl)iminothiourea;hydrate.

Molecular Properties

Compound Name4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2-hydroxy-1-methylindol-3-yl)iminothiourea;hydrate
PubChem CID173310249
Molecular FormulaC29H38N12O11S
Molecular Weight762.76 g/mol
Exact Mass762.25
IUPAC Name4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2-hydroxy-1-methylindol-3-yl)iminothiourea;hydrate
SMILESCn1c(O)c(/N=N/C(N)=S)c2ccccc21.Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O.O
InChIInChI=1S/C10H13N5O4.C10H10N4OS.C9H13N3O5.H2O/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;1-14-7-5-3-2-4-6(7)8(9(14)15)12-13-10(11)16;10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8;/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13);2-5,15H,1H3,(H2,11,16);1-2,4,6-8,13-15H,3H2,(H2,10,11,16);1H2/b;13-12+;;/t4-,6-,7+,10-;;4-,6-,7+,8-;/m1.1./s1
InChIKeyHDIGJABSWGJMQV-QHGDPGFRSA-N
XLogP-3.16
TPSA377.77 Ų
H-Bond Donors10
H-Bond Acceptors21
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500762.76
LogP ≤ 5-3.16
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2-hydroxy-1-methylindol-3-yl)iminothiourea;hydrate with MolForge

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Related Compounds

4-amino-1-[(2R,3R,4S,5R)-5-[[[[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
CID 146034529
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphane
CID 158226828
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 18755237
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;chromium
CID 87862906
(2R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 68808455
2-amino-9-[(2R,3R,4S,5R)-4-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethyl]-3-hydroxyoxolan-2-yl]-1H-purin-6-one
CID 137309912
(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid;hydrate
CID 23615236

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2-hydroxy-1-methylindol-3-yl)iminothiourea;hydrate?
The IUPAC name of 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2-hydroxy-1-methylindol-3-yl)iminothiourea;hydrate (CID 173310249) is 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2-hydroxy-1-methylindol-3-yl)iminothiourea;hydrate.
What is the SMILES notation for 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2-hydroxy-1-methylindol-3-yl)iminothiourea;hydrate?
The canonical SMILES for 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2-hydroxy-1-methylindol-3-yl)iminothiourea;hydrate is Cn1c(O)c(/N=N/C(N)=S)c2ccccc21.Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O.O.
What is the InChIKey of 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2-hydroxy-1-methylindol-3-yl)iminothiourea;hydrate?
The InChIKey is HDIGJABSWGJMQV-QHGDPGFRSA-N. The full InChI is InChI=1S/C10H13N5O4.C10H10N4OS.C9H13N3O5.H2O/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;1-14-7-5-3-2-4-6(7)8(9(14)15)12-13-10(11)16;10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8;/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13);2-5,15H,1H3,(H2,11,16);1-2,4,6-8,13-15H,3H2,(H2,10,11,16);1H2/b;13-12+;;/t4-,6-,7+,10-;;4-,6-,7+,8-;/m1.1./s1.
What are the key properties of 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2-hydroxy-1-methylindol-3-yl)iminothiourea;hydrate?
4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2-hydroxy-1-methylindol-3-yl)iminothiourea;hydrate has a molecular weight of 762.76 g/mol, XLogP of -3.16, 5 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2-hydroxy-1-methylindol-3-yl)iminothiourea;hydrate is sourced from PubChem (CID 173310249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).