[[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-methoxymethoxy]-hydroxyphosphoryl] (2S)-2-[cyclohexyloxy(naphthalen-1-yl)amino]propanoate

C30H37N6O10P — CID 88925922

IUPAC[[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-methoxymethoxy]-hydroxyphosphoryl] (2S)-2-[cyclohexyloxy(naphthalen-1-yl)amino]propanoate
SMILESCOC(OP(=O)(O)OC(=O)[C@H](C)N(OC1CCCCC1)c1cccc2ccccc12)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C30H37N6O10P/c1-17(36(44-19-11-4-3-5-12-19)21-14-8-10-18-9-6-7-13-20(18)21)29(39)45-47(40,41)46-30(42-2)25-23(37)24(38)28(43-25)35-16-34-22-26(31)32-15-33-27(22)35/h6-10,13-17,19,23-25,28,30,37-38H,3-5,11-12H2,1-2H3,(H,40,41)(H2,31,32,33)/t17-,23-,24+,25-,28+,30?/m0/s1
InChIKeyQHIODQILLDIUFI-OBWCYTBHSA-N
MW672.63 g/mol
LogP2.97
Rot. Bonds11

About [[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-methoxymethoxy]-hydroxyphosphoryl] (2S)-2-[cyclohexyloxy(naphthalen-1-yl)amino]propanoate

[[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-methoxymethoxy]-hydroxyphosphoryl] (2S)-2-[cyclohexyloxy(naphthalen-1-yl)amino]propanoate (PubChem CID 88925922) has the molecular formula C30H37N6O10P and a molecular weight of 672.63 g/mol. Its IUPAC name is [[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-methoxymethoxy]-hydroxyphosphoryl] (2S)-2-[cyclohexyloxy(naphthalen-1-yl)amino]propanoate.

Molecular Properties

Compound Name[[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-methoxymethoxy]-hydroxyphosphoryl] (2S)-2-[cyclohexyloxy(naphthalen-1-yl)amino]propanoate
PubChem CID88925922
Molecular FormulaC30H37N6O10P
Molecular Weight672.63 g/mol
Exact Mass672.23
IUPAC Name[[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-methoxymethoxy]-hydroxyphosphoryl] (2S)-2-[cyclohexyloxy(naphthalen-1-yl)amino]propanoate
SMILESCOC(OP(=O)(O)OC(=O)[C@H](C)N(OC1CCCCC1)c1cccc2ccccc12)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C30H37N6O10P/c1-17(36(44-19-11-4-3-5-12-19)21-14-8-10-18-9-6-7-13-20(18)21)29(39)45-47(40,41)46-30(42-2)25-23(37)24(38)28(43-25)35-16-34-22-26(31)32-15-33-27(22)35/h6-10,13-17,19,23-25,28,30,37-38H,3-5,11-12H2,1-2H3,(H,40,41)(H2,31,32,33)/t17-,23-,24+,25-,28+,30?/m0/s1
InChIKeyQHIODQILLDIUFI-OBWCYTBHSA-N
XLogP2.97
TPSA213.84 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.63
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

cyclohexyl 2-[[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-quinolin-5-yloxyphosphoryl]amino]propanoate
CID 56932919
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[[(1R,2R)-2-hydroxycyclopentyl]-methoxymethyl]oxolane-3,4-diol
CID 20727899
[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-(3-methylbutoxy)methyl] dihydrogen phosphate
CID 69266663
cyclohexyl 2-[[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-(2-methylphenoxy)phosphoryl]amino]propanoate
CID 56932866
benzyl (2S)-2-[[[(1S)-1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 66804405
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-[ethoxy(naphthalen-1-yl)amino]-3-phenylpropanoate
CID 89373098
cyclohexyl 2-[[1-[(4R,6S)-4-(6-aminopurin-9-yl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 66828333
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-sulfanylpropyl)oxolane-3,4-diol
CID 54190957
sodium;1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]pentyl dihydrogen phosphate;chloride
CID 175500929
[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] naphthalene-1-carboxylate
CID 53462149
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(1S)-1-hydroxyethyl]oxolane-3,4-diol
CID 15612716
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,5S)-5-(6-carbamoyl-2-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 59148228

Frequently Asked Questions

What is the IUPAC name of [[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-methoxymethoxy]-hydroxyphosphoryl] (2S)-2-[cyclohexyloxy(naphthalen-1-yl)amino]propanoate?
The IUPAC name of [[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-methoxymethoxy]-hydroxyphosphoryl] (2S)-2-[cyclohexyloxy(naphthalen-1-yl)amino]propanoate (CID 88925922) is [[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-methoxymethoxy]-hydroxyphosphoryl] (2S)-2-[cyclohexyloxy(naphthalen-1-yl)amino]propanoate.
What is the SMILES notation for [[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-methoxymethoxy]-hydroxyphosphoryl] (2S)-2-[cyclohexyloxy(naphthalen-1-yl)amino]propanoate?
The canonical SMILES for [[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-methoxymethoxy]-hydroxyphosphoryl] (2S)-2-[cyclohexyloxy(naphthalen-1-yl)amino]propanoate is COC(OP(=O)(O)OC(=O)[C@H](C)N(OC1CCCCC1)c1cccc2ccccc12)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-methoxymethoxy]-hydroxyphosphoryl] (2S)-2-[cyclohexyloxy(naphthalen-1-yl)amino]propanoate?
The InChIKey is QHIODQILLDIUFI-OBWCYTBHSA-N. The full InChI is InChI=1S/C30H37N6O10P/c1-17(36(44-19-11-4-3-5-12-19)21-14-8-10-18-9-6-7-13-20(18)21)29(39)45-47(40,41)46-30(42-2)25-23(37)24(38)28(43-25)35-16-34-22-26(31)32-15-33-27(22)35/h6-10,13-17,19,23-25,28,30,37-38H,3-5,11-12H2,1-2H3,(H,40,41)(H2,31,32,33)/t17-,23-,24+,25-,28+,30?/m0/s1.
What are the key properties of [[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-methoxymethoxy]-hydroxyphosphoryl] (2S)-2-[cyclohexyloxy(naphthalen-1-yl)amino]propanoate?
[[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-methoxymethoxy]-hydroxyphosphoryl] (2S)-2-[cyclohexyloxy(naphthalen-1-yl)amino]propanoate has a molecular weight of 672.63 g/mol, XLogP of 2.97, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-methoxymethoxy]-hydroxyphosphoryl] (2S)-2-[cyclohexyloxy(naphthalen-1-yl)amino]propanoate is sourced from PubChem (CID 88925922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).