(2R)-2-[[[(2S,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-(2,2-dimethylpropoxy)-2-methylpropanal

C31H42N7O6P — CID 163493376

IUPAC(2R)-2-[[[(2S,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-(2,2-dimethylpropoxy)-2-methylpropanal
SMILESCNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(N[C@@](C)(C=O)COCC(C)(C)C)Oc2cccc3ccccc23)C[C@@H]1C
InChIInChI=1S/C31H42N7O6P/c1-20-14-22(43-28(20)38-19-34-25-26(33-6)35-29(32)36-27(25)38)15-42-45(40,37-31(5,16-39)18-41-17-30(2,3)4)44-24-13-9-11-21-10-7-8-12-23(21)24/h7-13,16,19-20,22,28H,14-15,17-18H2,1-6H3,(H,37,40)(H3,32,33,35,36)/t20-,22-,28+,31-,45-/m0/s1
InChIKeyCONDEUTZLWBOCU-MVKXYLOQSA-N
MW639.69 g/mol
LogP5.34
Rot. Bonds13

About (2R)-2-[[[(2S,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-(2,2-dimethylpropoxy)-2-methylpropanal

(2R)-2-[[[(2S,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-(2,2-dimethylpropoxy)-2-methylpropanal (PubChem CID 163493376) has the molecular formula C31H42N7O6P and a molecular weight of 639.69 g/mol. Its IUPAC name is (2R)-2-[[[(2S,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-(2,2-dimethylpropoxy)-2-methylpropanal.

Molecular Properties

Compound Name(2R)-2-[[[(2S,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-(2,2-dimethylpropoxy)-2-methylpropanal
PubChem CID163493376
Molecular FormulaC31H42N7O6P
Molecular Weight639.69 g/mol
Exact Mass639.29
IUPAC Name(2R)-2-[[[(2S,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-(2,2-dimethylpropoxy)-2-methylpropanal
SMILESCNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(N[C@@](C)(C=O)COCC(C)(C)C)Oc2cccc3ccccc23)C[C@@H]1C
InChIInChI=1S/C31H42N7O6P/c1-20-14-22(43-28(20)38-19-34-25-26(33-6)35-29(32)36-27(25)38)15-42-45(40,37-31(5,16-39)18-41-17-30(2,3)4)44-24-13-9-11-21-10-7-8-12-23(21)24/h7-13,16,19-20,22,28H,14-15,17-18H2,1-6H3,(H,37,40)(H3,32,33,35,36)/t20-,22-,28+,31-,45-/m0/s1
InChIKeyCONDEUTZLWBOCU-MVKXYLOQSA-N
XLogP5.34
TPSA164.74 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500639.69
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2R)-2-[[[(2S,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-(2,2-dimethylpropoxy)-2-methylpropanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium
CID 138492411
9-[(2R,3S,5R)-5-ethyl-3-methyloxolan-2-yl]-6-N-methylpurine-2,6-diamine
CID 145444543
2,2-dimethylpropyl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 139294612
[5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methyl propanoate
CID 167258822
2,2-dimethylpropyl (2R)-2-[[[(2S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-iminooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate
CID 166711901
[(2S,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methanol;ethane
CID 145444491
[5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methyl 3-methylbutanoate
CID 166530844
2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 137482201
2,2-dimethylpropyl (2R)-2-[[[(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate
CID 170654950
2-[[[5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetic acid
CID 123685936
2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 122527319
[5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate
CID 143911841

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[[(2S,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-(2,2-dimethylpropoxy)-2-methylpropanal?
The IUPAC name of (2R)-2-[[[(2S,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-(2,2-dimethylpropoxy)-2-methylpropanal (CID 163493376) is (2R)-2-[[[(2S,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-(2,2-dimethylpropoxy)-2-methylpropanal.
What is the SMILES notation for (2R)-2-[[[(2S,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-(2,2-dimethylpropoxy)-2-methylpropanal?
The canonical SMILES for (2R)-2-[[[(2S,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-(2,2-dimethylpropoxy)-2-methylpropanal is CNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(N[C@@](C)(C=O)COCC(C)(C)C)Oc2cccc3ccccc23)C[C@@H]1C.
What is the InChIKey of (2R)-2-[[[(2S,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-(2,2-dimethylpropoxy)-2-methylpropanal?
The InChIKey is CONDEUTZLWBOCU-MVKXYLOQSA-N. The full InChI is InChI=1S/C31H42N7O6P/c1-20-14-22(43-28(20)38-19-34-25-26(33-6)35-29(32)36-27(25)38)15-42-45(40,37-31(5,16-39)18-41-17-30(2,3)4)44-24-13-9-11-21-10-7-8-12-23(21)24/h7-13,16,19-20,22,28H,14-15,17-18H2,1-6H3,(H,37,40)(H3,32,33,35,36)/t20-,22-,28+,31-,45-/m0/s1.
What are the key properties of (2R)-2-[[[(2S,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-(2,2-dimethylpropoxy)-2-methylpropanal?
(2R)-2-[[[(2S,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-(2,2-dimethylpropoxy)-2-methylpropanal has a molecular weight of 639.69 g/mol, XLogP of 5.34, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[[(2S,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-(2,2-dimethylpropoxy)-2-methylpropanal is sourced from PubChem (CID 163493376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).