2,5-diamino-4-[[5-(hydroxymethoxymethyl)oxolan-2-yl]amino]-1H-pyrimidin-6-one;7-[5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine

C21H32N9O8PS — CID 142386486

IUPAC2,5-diamino-4-[[5-(hydroxymethoxymethyl)oxolan-2-yl]amino]-1H-pyrimidin-6-one;7-[5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1nc(NC2CCC(COCO)O2)c(N)c(=O)[nH]1.Nc1ncnc2c1ccn2C1CCC(COP(O)(O)=S)O1
InChIInChI=1S/C11H15N4O4PS.C10H17N5O4/c12-10-8-3-4-15(11(8)14-6-13-10)9-2-1-7(19-9)5-18-20(16,17)21;11-7-8(14-10(12)15-9(7)17)13-6-2-1-5(19-6)3-18-4-16/h3-4,6-7,9H,1-2,5H2,(H2,12,13,14)(H2,16,17,21);5-6,16H,1-4,11H2,(H4,12,13,14,15,17)
InChIKeyXNFSBVGCKVAOAZ-UHFFFAOYSA-N
MW601.58 g/mol
LogP-0.27
Rot. Bonds9

About 2,5-diamino-4-[[5-(hydroxymethoxymethyl)oxolan-2-yl]amino]-1H-pyrimidin-6-one;7-[5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine

2,5-diamino-4-[[5-(hydroxymethoxymethyl)oxolan-2-yl]amino]-1H-pyrimidin-6-one;7-[5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 142386486) has the molecular formula C21H32N9O8PS and a molecular weight of 601.58 g/mol. Its IUPAC name is 2,5-diamino-4-[[5-(hydroxymethoxymethyl)oxolan-2-yl]amino]-1H-pyrimidin-6-one;7-[5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2,5-diamino-4-[[5-(hydroxymethoxymethyl)oxolan-2-yl]amino]-1H-pyrimidin-6-one;7-[5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID142386486
Molecular FormulaC21H32N9O8PS
Molecular Weight601.58 g/mol
Exact Mass601.18
IUPAC Name2,5-diamino-4-[[5-(hydroxymethoxymethyl)oxolan-2-yl]amino]-1H-pyrimidin-6-one;7-[5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1nc(NC2CCC(COCO)O2)c(N)c(=O)[nH]1.Nc1ncnc2c1ccn2C1CCC(COP(O)(O)=S)O1
InChIInChI=1S/C11H15N4O4PS.C10H17N5O4/c12-10-8-3-4-15(11(8)14-6-13-10)9-2-1-7(19-9)5-18-20(16,17)21;11-7-8(14-10(12)15-9(7)17)13-6-2-1-5(19-6)3-18-4-16/h3-4,6-7,9H,1-2,5H2,(H2,12,13,14)(H2,16,17,21);5-6,16H,1-4,11H2,(H4,12,13,14,15,17)
InChIKeyXNFSBVGCKVAOAZ-UHFFFAOYSA-N
XLogP-0.27
TPSA264.16 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500601.58
LogP ≤ 5-0.27
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2,5-diamino-4-[[5-(hydroxymethoxymethyl)oxolan-2-yl]amino]-1H-pyrimidin-6-one;7-[5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

[[(2S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136722914
[[2-[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]ethyl-hydroxyphosphoryl]oxy-nitrosophosphoryl]oxy-methyl-oxophosphanium
CID 174068818
7-[(2R,5S)-5-(quinolin-3-yloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 166776309
7-[[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]-N-methylquinolin-2-amine
CID 166776556
7-[(2R,5S)-5-(quinolin-6-yloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 166776326
sodium [[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 135445714
7-[(2R,5S)-5-[(3-chloroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;methanol
CID 178089083
[[(2R,3S)-3-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid
CID 170295522
ethanamine;7-[5-(pyrrolidin-1-ylmethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 145365041
[[(2S,3S,5R)-2-[[amino(hydroxy)phosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]amino]-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]-oxophosphanium
CID 137421145
2-amino-9-[(2R,3S,4S,5R)-3-[[(2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137149411
3-[(2R,5S)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]quinazolin-4-one
CID 166670310

Frequently Asked Questions

What is the IUPAC name of 2,5-diamino-4-[[5-(hydroxymethoxymethyl)oxolan-2-yl]amino]-1H-pyrimidin-6-one;7-[5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2,5-diamino-4-[[5-(hydroxymethoxymethyl)oxolan-2-yl]amino]-1H-pyrimidin-6-one;7-[5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 142386486) is 2,5-diamino-4-[[5-(hydroxymethoxymethyl)oxolan-2-yl]amino]-1H-pyrimidin-6-one;7-[5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2,5-diamino-4-[[5-(hydroxymethoxymethyl)oxolan-2-yl]amino]-1H-pyrimidin-6-one;7-[5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2,5-diamino-4-[[5-(hydroxymethoxymethyl)oxolan-2-yl]amino]-1H-pyrimidin-6-one;7-[5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine is Nc1nc(NC2CCC(COCO)O2)c(N)c(=O)[nH]1.Nc1ncnc2c1ccn2C1CCC(COP(O)(O)=S)O1.
What is the InChIKey of 2,5-diamino-4-[[5-(hydroxymethoxymethyl)oxolan-2-yl]amino]-1H-pyrimidin-6-one;7-[5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is XNFSBVGCKVAOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N4O4PS.C10H17N5O4/c12-10-8-3-4-15(11(8)14-6-13-10)9-2-1-7(19-9)5-18-20(16,17)21;11-7-8(14-10(12)15-9(7)17)13-6-2-1-5(19-6)3-18-4-16/h3-4,6-7,9H,1-2,5H2,(H2,12,13,14)(H2,16,17,21);5-6,16H,1-4,11H2,(H4,12,13,14,15,17).
What are the key properties of 2,5-diamino-4-[[5-(hydroxymethoxymethyl)oxolan-2-yl]amino]-1H-pyrimidin-6-one;7-[5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
2,5-diamino-4-[[5-(hydroxymethoxymethyl)oxolan-2-yl]amino]-1H-pyrimidin-6-one;7-[5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 601.58 g/mol, XLogP of -0.27, 9 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diamino-4-[[5-(hydroxymethoxymethyl)oxolan-2-yl]amino]-1H-pyrimidin-6-one;7-[5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 142386486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).