propan-2-yl (2S)-2-[[[(1R,2R,3S,4R)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate

C26H35N6O8P — CID 162423587

IUPACpropan-2-yl (2S)-2-[[[(1R,2R,3S,4R)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCc1nc(N)c2c(C(N)=O)cn([C@@H]3C[C@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc4ccccc4)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C26H35N6O8P/c1-13(2)39-26(36)14(3)31-41(37,40-17-8-6-5-7-9-17)38-12-16-10-19(22(34)21(16)33)32-11-18(24(28)35)20-23(27)29-15(4)30-25(20)32/h5-9,11,13-14,16,19,21-22,33-34H,10,12H2,1-4H3,(H2,28,35)(H,31,37)(H2,27,29,30)/t14-,16+,19+,21+,22-,41?/m0/s1
InChIKeySOIVUTWVVTWOHH-QWKAQOPFSA-N
MW590.57 g/mol
LogP1.84
Rot. Bonds11

About propan-2-yl (2S)-2-[[[(1R,2R,3S,4R)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(1R,2R,3S,4R)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 162423587) has the molecular formula C26H35N6O8P and a molecular weight of 590.57 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(1R,2R,3S,4R)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[[(1R,2R,3S,4R)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID162423587
Molecular FormulaC26H35N6O8P
Molecular Weight590.57 g/mol
Exact Mass590.23
IUPAC Namepropan-2-yl (2S)-2-[[[(1R,2R,3S,4R)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCc1nc(N)c2c(C(N)=O)cn([C@@H]3C[C@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc4ccccc4)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C26H35N6O8P/c1-13(2)39-26(36)14(3)31-41(37,40-17-8-6-5-7-9-17)38-12-16-10-19(22(34)21(16)33)32-11-18(24(28)35)20-23(27)29-15(4)30-25(20)32/h5-9,11,13-14,16,19,21-22,33-34H,10,12H2,1-4H3,(H2,28,35)(H,31,37)(H2,27,29,30)/t14-,16+,19+,21+,22-,41?/m0/s1
InChIKeySOIVUTWVVTWOHH-QWKAQOPFSA-N
XLogP1.84
TPSA214.14 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.57
LogP ≤ 51.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze propan-2-yl (2S)-2-[[[(1R,2R,3S,4R)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate with MolForge

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Related Compounds

3-hexadecoxypropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 126561799
methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 130206943
[(1S,2S,3S,4R)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]oxymethylphosphonic acid
CID 126561959
propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 158047330
propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 161043299
propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 153353958
propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-5-[6-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 159103478
propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-[6-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 159103477
propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-[6-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 158612811
propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 118119330
propan-2-yl 2-[[[5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 123220832
propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 149181452

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(1R,2R,3S,4R)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[[(1R,2R,3S,4R)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 162423587) is propan-2-yl (2S)-2-[[[(1R,2R,3S,4R)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[[(1R,2R,3S,4R)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[[(1R,2R,3S,4R)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate is Cc1nc(N)c2c(C(N)=O)cn([C@@H]3C[C@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc4ccccc4)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of propan-2-yl (2S)-2-[[[(1R,2R,3S,4R)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is SOIVUTWVVTWOHH-QWKAQOPFSA-N. The full InChI is InChI=1S/C26H35N6O8P/c1-13(2)39-26(36)14(3)31-41(37,40-17-8-6-5-7-9-17)38-12-16-10-19(22(34)21(16)33)32-11-18(24(28)35)20-23(27)29-15(4)30-25(20)32/h5-9,11,13-14,16,19,21-22,33-34H,10,12H2,1-4H3,(H2,28,35)(H,31,37)(H2,27,29,30)/t14-,16+,19+,21+,22-,41?/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[[(1R,2R,3S,4R)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[[(1R,2R,3S,4R)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 590.57 g/mol, XLogP of 1.84, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[[(1R,2R,3S,4R)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 162423587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).